Simple Molecular Structure Research Articles

Bonding properties and crystal packing in β-(SeCl4)4 derived from Hirshfeld Atom Refinement.

Binary chalcogen halogen EX4 species represent intriguing systems in terms of chemical bonding theories, such as hypervalency and stereoactivity of lone electron pairs. Instead of a simple molecular EX4 structure, selenium tetrachloride forms an ionic pair, Cl3Se+Cl-, that assembles into a tetrameric (SeCl4)4 structure, namely, tetra-μ3-chlorido-dodecachloridotetraselenium. This article describes the charge-density analysis of the tetrameric molecule of β-SeCl4 based on the aspherical model obtained from Hirshfeld Atom Refinement of the tetrameric molecule and of an explicit cluster of 15 tetramers that simulates the crystal packing. Deformation density, electron localization function (ELF) and Quantum Theory of Atoms in Molecules (QTAIM) were used to evaluate the bonding situation, the electron-density distribution around the Se atom and the interaction energy of the tetramer.

Free-radical-induced grafting of rice starch with gallic acid and evaluation of the reaction products' ability to stabilize Pickering emulsions

Pickering emulsions can be stabilized with native rice starch (NRS), but their hydrophobicity is low. Gallic acid (GA) has a simple molecular structure and a rich variety of functional groups. Pickering emulsions can be made more stable by hydrophobically modifying the esterification reaction of NRS with GA to improve its dual wetting properties. In this study, the free radical-induced grafting method was used to prepare rice starch–GA graft copolymer (NRS-g-GA). The addition of GA could improve the crystallinity and orderliness of NRS. The results of Fourier transform infrared spectroscopy and 1H NMR indicated that GA was successfully grafted onto NRS. After modification, the contact angle of NRS increased from 18.2° to 60.2° (NRS-g-GA; 1:1). The emulsion prepared from NRS-g-GA showed better stability than NRS, improving the emulsification of NRS. Its stable emulsion exhibited an emulsion system dominated by elasticity. Thus, GA could be grafted onto NRS to enhance its emulsifying properties, opening up new applications for GA and NRS and promoting the development of starch-based Pickering emulsions in the future.

The Valence-Dependent Activity of Colloidal Molecules as Ice Recrystallization Inhibitors.

Inspired by advances in cryopreservation techniques, which are essential for modern biomedical applications, there is a special interest in the ice recrystallization inhibition (IRI) of the antifreeze protein (AFPs) mimics. There are in-depth studies on synthetic materials mimicking AFPs, from simple molecular structure levels to complex self-assemblies. Herein, we report the valence-dependent IRI activity of colloidal organic molecules (CMs). The CMs were prepared through polymerization-induced particle-assembly (PIPA) of the ABC-type triblock terpolymer of poly(acryloxyethyl trimethylammonium chloride)-b-poly(benzyl acrylate)-b-poly(diacetone acrylamide) (PATAC-b-PBzA-b-PDAAM) at high monomer conversions. Stabilized by the cationic block of PATAC, the strong intermolecular H-bonding and incompatibility of the PDAAM block with PBzA contributed to the in situ formation of Janus particles (AX1) beyond the initial spherical seed particles (AX0), as well as the high valency clusters of linear AX2 and trigonal AX3. Their distribution was controlled mainly by the polymerization degrees (DPs) of PATAC and PDAAM blocks. IRI activity results of the CMs suggest that the higher fraction of AX1 results in the better IRI activity. Increasing the fraction of AX1 from 27% to 65% led to a decrease of the mean grain size from 39.8% to 10.9% and a depressed growth rate of ice crystals by 58%. Moreover, by replacing the PDAAM block with the temperature-responsive one of poly(N-isopropylacrylamide) (PNIPAM), temperature-adjustable IRI activity was observed, which is well related to the reversible transition of AX0 to AX1, providing a new idea for the molecular design of amphiphilic polymer nanoparticle-based IRI activity materials.

Asymmetric Alkylthio Branched Chain on Pentacyclic Small Molecular Acceptors Enables High Efficiency Organic Solar Cells

Solution‐processible organic solar cells (OSCs) have gained much attention as one of the most promising options for sustainable energy. With rapidly increasing efficiency of OSCs, developing small molecular acceptors (SMAs) with simple molecular structures are critical for reducing the cost of photovoltaics. Herein, three new SMAs (BZ4F‐C2SEH, BZ4F‐2C2SEH, BZ4F‐SEH) are designed by the incorporation of ethyl(2‐ethylhexyl)sulfane or (2‐ethylhexyl)‐sulfane at the β‐position of thiophene. As a result, the BZ4F‐C2SEH‐based devices obtained an optimal PCE of 15.08% with a good balance between open‐circuit voltage (Voc = 0.87 V) and short‐circuit current density (Jsc = 23.27 mA cm−2) by blending with low‐cost polymer donor PTQ10. Besides, the BZ4F‐C2SEH based devices treated by thermal annealing (TA) and solvent annealing (SVA) deliver a satisfactory power conversion efficiency (PCE) of 16.18% with a Voc of 0.88 V, and a Jsc of 23.98 mA cm−2. This work highlights that attaching asymmetric alkylthio side chain at the β‐position of thiophene can be used as an effective molecular design strategy to trade off Voc and Jsc, thus improving the photovoltaic performance of OSCs.

19.36% Efficiency Organic Solar Cells Based on Low‐Cost Terpolymer Donors with Simple Molecular Structures

AbstractLow cost and high performance are key elements for the industrialization of organic solar cells (OSCs). In view of this, developing highly‐efficient organic photovoltaic molecules with simple chemical structure is one of the most effective countermeasures. Herein, three simple‐structure terpolymers PTQ12‐5, PTQ12‐10, and PTQ12‐15 are designed and synthesized, by embedding difluoro‐substituted bithiophene (2T‐2F) unit into the backbone of low‐cost and high‐efficiency polymer PTQ10. The synthesis of three terpolymers contains only two‐step synthetic routes and over 85% synthetic yields from cheap raw compounds, thus exhibiting distinctly low‐cost characteristic. Remarkably, PTQ12‐5 shows significantly higher absorbance coefficient and hole mobility than PTQ10. Consequently, PTQ12‐5‐based OSCs shows more efficient exciton dissociation and charge transfer, suppressed carrier recombination, tighter molecular π‐π stacking, and faster and more balanced charge transport, thus demonstrates a significantly improved efficiency of 18.77% than that of PTQ10‐based device (18.03%). Moreover, an outstanding efficiency of 19.36% is achieved in PTQ12‐5‐based ternary device by further modulating the energy level alignment and blending features of photoactive molecules, which is the highest efficiency of OSCs based on low‐cost polymers to date. This work has significant implications for guiding the design of low‐cost and high‐performance organic photovoltaic materials.

Engineering Modular DNA Reaction Networks for Signal Processing.

Diversified molecular information-processing methods have significant implications for nanoscale manipulation and control, monitoring and disease diagnosis of organisms, and direct intervention in biological activities. However, as an effective approach for implementing multifunctional molecular information processing, DNA reaction networks (DRNs) with numerous functionally specialized molecular structures have challenged them on scale design, leading to increased network complexity, further causing problems such as signal leakage, attenuation, and cross-talk in network reactions. Our study developed a strategy for performing various signal-processing tasks through engineering modular DRNs. This strategy is based on a universal core unit with signal selection capability, and a time-adjustable signal self-resetting module is achieved by combing the core unit and self-resetting unit, which improves the time controllability of modular DRNs. In addition, multi-input and -output signal cross-catalytic and continuously adjustable signal delay modules were realized by combining core and threshold units, providing a flexible, precise method for modular DRNs to process the signal. The strategy simplifies the design of DRNs, helps generate design ideas for large-scale integrated DRNs with multiple functions, and provides prospects in biocomputing, gene regulation, and biosensing.

Single‐Benzene Fluorophores: Controlling Electron Density on Amino of 2,5‐Diaminoterephthalates to Manipulate Optical/Electronic Properties for Efficient and Diversified Functions

AbstractSingle‐benzene fluorophores have attracted increasing interest owing to their simple molecular structure and unique photophysical properties. Developing novel single‐benzene fluorophores with facile synthesis, bright and tunable dual‐state emissions, and diversified functions is highly desirable. Herein, a strategy of controlling electron density on amino of 2,5‐diaminoterephthalates is proposed to modulate their dual‐state emission, acidichromism, Cu2+ detection, and lipid droplets (LDs) staining. A series of efficient dual‐state single‐benzene fluorophores based on 2,5‐diaminoterephthalate skeleton with tunable emissions in blue to red region and large Stokes shifts is facilely developed. The obtained fluorophores with various substituents on amino groups exhibit different acidichromism property. Two of fluorophores (ABB and ABM) with high electron density on amino groups exhibit high sensitivity and selectivity toward Cu2+ detection with a ratiometric and “turn‐off” fluorescence mechanism for ABM and ABB, respectively. The limit of detection for Cu2+ is determined to be 1.40 × 10−7 and 4.35 × 10−9 mol L−1 for ABB and ABM, respectively. Moreover, three of fluorophores (ABT, ABB, and ABM) with green to red emission display superior LDs‐targeting capability with high specificity, and brightness. This molecular design philosophy provides a new way of designing highly bright dual‐state fluorophores for practical applications.

Hydrothermal Destruction and Defluorination of Trifluoroacetic Acid (TFA).

Per- and polyfluoroalkyl substances (PFAS) have received increased attention due to their environmental prevalence and threat to public health. Trifluoroacetic acid (TFA) is an ultrashort-chain PFAS and the simplest perfluorocarboxylic acid (PFCA). While the US EPA does not currently regulate TFA, its chemical similarity to other PFCAs and its simple molecular structure make it a suitable model compound for studying the transformation of PFAS. We show that hydrothermal processing in compressed liquid water transforms TFA at relatively mild conditions (T = 150-250 °C, P < 30 MPa), initially yielding gaseous products, such as CHF3 and CO2, that naturally aspirate from the solution. Alkali amendment (e.g., NaOH) promotes the mineralization of CHF3, yielding dissolved fluoride, formate, and carbonate species as final products. Fluorine and carbon balances are closed using Raman spectroscopy and fluoride ion selective electrode measurements for experiments performed at alkaline conditions, where gas yields are negligible. Qualitative FTIR gas analysis allows for establishing the transformation pathways; however, the F-balance could not be quantitatively closed for experiments without NaOH amendment. The kinetics of TFA transformation under hydrothermal conditions are measured, showing little to no dependency on NaOH concentration, indicating that the thermal decarboxylation is a rate-limiting step. A proposed TFA transformation mechanism motivates additional work to generalize the hydrothermal reaction pathways to other PFCAs.

Positive profile of natural small molecule organic matters on emerging antivirus pharmaceutical elimination in advance reduction process: A deep dive into the photosensitive mechanism of triplet excited state compounds

Natural small molecular organic matter (NSOM), ubiquitous in natural waters and distinct from humic acid or fulvic acid, is a special type of dissolved organic matter (DOM) which is characterized as strong photosensitivity and simple molecular structure. However, little study had been directed on the role of NSOM in eliminating emerging contaminants in advanced reduction process (ARP). This study took three small molecular isomeric organic acids (p−hydroxybenzoic acid, pHBA; salicylic acid, SA; m−hydroxybenzoic acid, mHBA) as the representative substances of NSOM to explore these mechanisms on promoting Ribavirin (RBV, an anti COVID−19 medicine) degradation in ultraviolet activated sulfite (UV/Sulfite) process. The results demonstrated that the observed degradation rate constant of RBV (kobs-RBV) was 7.56 × 10−6 s−1 in UV/Sulfite process, indicating that hydrated electron (eaq−) from UV/Sulfite process could not effectively degrade RBV, while it increased by 178 and 38 times when pHBA and SA were introduced into UV/Sulfite process respectively, suggesting that pHBA and SA strongly promoted RBV degradation while mHBA had no promotion on RBV abatement in UV/Sulfite process. Transient absorption spectra and reactive intermediates scavenging experiment indicated that the triplet excited state pHBA and SA (3pHBA* and 3SA*) contributed to the degradation of RBV through non−radical process. Notably, eaq− played the role of key initiator in transforming pHBA and SA into their triplet states. The difference of kobs-RBV in UV/Sulfite/pHBA and UV/Sulfite/SA process was attributed to different generation pathways of 3pHBA* and 3SA* (high molar absorptivity at the wavelength of 254 nm and photosensitive cycle, respectively) and their second order rate constants towards RBV (kRBV-3pHBA* = 8.60 × 108 M−1 s−1 and kRBV-3SA* = 6.81 × 107 M−1 s−1). mHBA could not degrade RBV for its lack of intramolecular hydrogen bond and low molar absorptivity at 254 nm to abundantly transform into its triplet state. kobs-RBV increased as pH increased from 5.0 to 11.0 in UV/Sulfite/SA process, due to the high yield of eaq− in alkaline condition which promoted the generation of 3SA* and the stable of the absorbance of SA at 254 nm. By contrast, kobs-RBV underwent a process of first increasing and then decreasing in UV/Sulfite/pHBA process as the increase of pH, and its highest value achieved in a neutral condition. This lied in the exposure of eaq− increased as the increase of pH which promoted the generation of 3pHBA*, while the molar absorptivity of pHBA at 254 nm decreased as the increase of pH in an alkaline condition which inhibited the yield of 3pHBA*. The RBV degradation pathways and products toxicity assessment indicated that UV/Sulfite/pHBA had better detoxification performance on RBV than UV/Sulfite/SA process. This study disclosed a novel mechanism of emerging contaminants abatement through non-radical process in NSOM mediated ARP, and provide a wide insight into positive profile of DOM in water treatment process, instead of only taking DOM as a quencher of reactive intermediates.

Research Progress in Structure Synthesis, Properties, and Applications of Small-Molecule Silicone Surfactants.

Silicone surfactants have garnered significant research attention owing to their superior properties, such as wettability, ductility, and permeability. Small-molecular silicone surfactants with simple molecular structures outperform polymeric silicone surfactants in terms of surface activity, emulsification, wetting, foaming, and other areas. Moreover, silicone surfactants with small molecules exhibit a diverse and rich molecular structure. This review discusses various synthetic routes for the synthesis of different classes of surfactants, including single-chain, "umbrella" structure, double chain, bolaform, Gemini, and stimulus-responsive surfactants. The fundamental surface/interface properties of the synthesized surfactants are also highlighted. Additionally, these surfactants have demonstrated enormous potential in agricultural synergism, drug delivery, mineral flotation, enhanced oil recovery, separation, and extraction, and foam fire-fighting.

Exploring the multi-state photoluminescence of a thermally stable and liquid crystalline organic molecule

The ability of materials to exhibit efficient fluorescence in both solution and aggregated states opens up new possibilities for their application in areas where both solution-based and solid-state emissions are essential. In this study, we developed a luminescent molecule and conducted investigations into its thermal stability, liquid crystal properties, absorption, and emission behavior. The studied material possesses a simple molecular structure and demonstrates high thermal stability and liquid crystallinity. It also exhibits high emission quantum yield in various states, including crystals, liquid crystals, and liquids, while maintaining stable emission even at high temperatures. The molecule also emitted blue linearly polarized light. This unique combination of features can be attributed to factors such as the rigidity of the molecular structure, the intermolecular interactions of the fluorophore, and the presence of specific functional groups that enhance both thermal stability and emission behavior. The molecule's unique properties have significant potential for various applications in optoelectronics, sensors, displays, and photonics, with a particular emphasis on organic light-emitting diodes (OLEDs) and photovoltaics.

The novel thermally activated delayed fluorescence compounds based on trifluoromethylpyridine were synthesized for blue OLEDs

Seeking efficient blue thermally activated delayed fluorescence (TADF) luminous materials with a simple structure and applying them to organic light-emitting diodes (OLEDs) is still an urgent challenge. Herein, two novel D-π-A type blue TADF emitters with simple molecular structure, namely p-AcBPyCF3 and m-AcBPyCF3, featuring a trifluoromethylpyridine (PyCF3) as acceptor moiety, 9,9-dimethyl-tetrahydroacridine (Ac) as donor unit and benzene (B) as π-bridge, respectively, are first developed and compared in parallel. The analysis of single crystal reveals that p-AcBPyCF3 possesses clearly twisted geometry between the donor and acceptor units, as well as expanded molecular rigidity, thus leading to a smaller singlet-triplet energy difference and greatly improved emission efficiency. The p-AcBPyCF3 exhibits a photoluminescence quantum yield (PLQY) of 28.80 %, surpassing the PLQY value of 18.70 % for the m-AcBPyCF3. Compared to m-AcBPyCF3, the TADF-OLEDs based on p-AcBPyCF3 demonstrated exceptional properties, which suppresses the rotation of molecular conformation and can achieve high PLQY by reducing non radiative transformation processes, resulting in a maximum external quantum efficiency (EQE) of 9.26 % with peak at 470 nm and blue color coordinates of (0.18, 0.25). This work highlights that the simple PyCF3 group can be a promising electron acceptor moiety for the design of blue TADF materials.

Radical enhanced intersystem crossing mechanism, electron spin dynamics of high spin states and their applications in the design of heavy atom-free triplet photosensitizers.

Heavy atom-free triplet photosensitizers (PSs) can overcome the high cost and biological toxicity of traditional molecular systems containing heavy atoms (such as Pt(II), Ir(III), Ru(II), Pd(II), Lu(III), I, or Br atoms) and, therefore, are developing rapidly. Connecting a stable free radical to the chromophore can promote the intersystem crossing (ISC) process through electron spin exchange interaction to produce the triplet state of the chromophore or the doublet (D) and quartet (Q) states when taking the whole spin system into account. These molecular systems based on the radical enhanced ISC (REISC) mechanism are important in the field of heavy atom-free triplet PSs. The REISC system has a simple molecular structure and good biocompatibility, and it is especially helpful for building high-spin quantum states (D and Q states) that have the potential to be developed as qubits in quantum information science. This review introduces the molecular structure design for the purpose of high-spin states. Time-resolved electron paramagnetic resonance (TREPR) is the most important characterization method to reveal the properties of these molecular systems, generation mechanism and electron spin polarization (ESP) of the high spin states. The spin polarization manipulation of high spin states and potential application in the field of quantum information engineering are also summarized. Moreover, molecular design principles of the REISC system to obtain long absorption wavelength, high triplet state quantum yield and long triplet state lifetime are introduced, as well as applications of the compounds in triplet-triplet annihilation upconversion, photodynamic therapy and bioimaging. This review is useful for the design of heavy atom-free triplet PSs based on the radical-chromophore molecular structure motif and the study of the photophysics of the compounds, as well as the electron spin dynamics of the multi electron system upon photoexcitation.

The genetics in polymers: Crystallization as a fingerprint of the molecular microstructure

Hidden details of the molecular structure of polymers can be revealed from the retro-analysis of the crystallization behavior. The way a polymer crystallizes and the selection of a specific polymorphic form upon crystallization contain all the information about the structure of macromolecules. The intriguing challenge is how to extract this information from the formed crystals. The key is the construction of a model and the availability of model systems of polymer crystallization based on the exploitation of the phenomena of polymorphism and isomorphism and on the understanding of how such phenomena are affected by the presence of microstructural defects. The explanatory case study of isotactic polypropylene (iPP) prepared with Ziegler-Natta catalysts is here described. iPP shows an intricate polymorphic behavior, which may be successfully exploited to build models of the crystallization behavior and reveal hidden details of the complex molecular structure dictated by the heterogenous multi-site Ziegler-Natta catalysts. A model of the crystallization behavior of iPP has been defined through deep analysis of the crystallization of iPP and its copolymers synthesized with soluble organometallic catalysts that produce a simple molecular structure with perfectly random distribution of defects. In these model systems the crystallization of the α and γ forms depend only on the average length of the regular propene sequences that, in turn, depends on the concentration of defects. A precise correlation between the amount of crystallized γ form and the average length of regular isotactic propene sequences is the basic of this model. This correlation can be used in more complex samples where the concentration of defects is not known or when the distribution of defects is not random as in Ziegler-Natta iPPs, as calibration curve to evaluate the length of regular propene sequences from the crystallization behavior by simply measuring the maximum amount of crystallized γ form. The retro-analysis of the crystallization behavior of iPP allows to disclose hidden aspects of the molecular structure of the extremely complex Ziegler-Natta polypropylene and provides evidence of the blocky structure of chains of iPP (and polyolefins in general) synthesized with Ziegler-Natta catalysts. This retro-analysis exploits the presence of polymorphism and is possible only for polymers that can crystallize in different polymorphic forms that exhibit thermodynamic stability and crystallization kinetics which depend on the molecular structure and, in particular, on the presence of defects.

Design, Synthesis, in Silico and in Vitro Evaluation of New Combretastatin A-4 Analogs as Antimitotic Antitumor Agents.

Combretastatin A-4 (CA-4) binds β-tubulin at the colchicine-binding site preventing tubulin from polymerizing into microtubules. CA-4 and cis combretastatin analogs isomerize to the trans form resulting in decreased cytotoxicity and anti-tubulin activity. However, the excellent anti-cancer potential and relatively simple molecular structure of CA-4, provide an encouraging starting point for the development of new, more stable and more potent anti-tubulin compounds. To synthesize a new series of 4-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione derivatives (compounds 10-12) as analogs of CA-4, with different alkyl, and aryl side chain substituents at the triazole moiety (B-ring), resulting in permanent cis form. The newly synthesized CA-4 analogs were characterized by FT-IR, 1HNMR, 13CNMR, and HR-MS(ESI) techniques. Molecular docking studies including docking score (G) ADMET, DFT, and mlocular similarities were performed. The anti-proliferative activity of the new compounds against three human cancer cell lines was evaluated using the MTT assay, and their ability to inhibit tubulin polymerization, and consequently their effects on cell cycle progression and induction of apoptois were assessed. Molecular docking studies showed that compounds 11b and 11d exhibited the highest docking scores (-13.30 and -14.01 Kcal/mol, respectively) into colchicine-binding site, scores very close to the reference drug colchicine (-13.50 Kcal/mol), and that hydrogen bonding and hydrophobic interaction are essential for binding. The most active cytotoxic compound 11b had potent IC50 values ranging from 3.83 to 10.67 µM against the three human cancer cell lines, while exhibiting low cytotoxicity against non-cancer human WI-38, suggesting that compound 11b targets rapidly growing cancer cells. Moreover, compound 11b exhibited potent anti-tubulin activity which was comparable to CA-4. Targeting microtubules caused cell cycle arrest at the G2/M phase resulting in induction of apoptosis. These findings indicate that compound 11b is a promising β-tubulin-binding compound with antimitotic action that has the potential to treat cancer.

Manipulating the Charge Carriers Through Functionally Bridged Components Advances Low‐Cost Organic Solar Cells with Green Solvent Processing

AbstractOrganic solar cell (OSC) development continues to demonstrate impressive device efficiency improvements. However, the materials synthetic simplicity essential to industrialization remains seriously lacking attention, imparting inferior performance records in low‐cost devices. Hence, low bandgap and completely non‐fused electron acceptors (CNFEAs) having simple molecular structures are investigated herein. In contrast to typically explored fused‐ring acceptors with smaller backbone conformational variations, minimizing the interface recombination sites through a greater extent of localized domains is identified as more critical in CNFEAs, leading to remarkable fill factors (FFs) approaching 75%, among the highest currently realized for low‐cost systems. However, this comes with diminishing charge generation efficiency. The general ternary blend optimization strategy modifying the morphology of host components is limited in preserving such remarkably high FFs. To suppress the trade‐off while keeping notable FFs, a new perspective of constructing functionally bridged components based on optical, electronic, and thermodynamic properties is introduced here. Specifically, charge generation is unrestrained from the host acceptor localized domains through the introduction of a “bridge” component while also taking advantage of the configuration to channel polarons toward the efficient transport moieties of the host components. Accordingly, this work incubates understanding‐guided optimizations toward the advancement of more practical devices.

Characterization of choline chloride‐based deep eutectic solvent for anthocyanin extraction via aqueous two‐phase system: Physicochemical properties and liquid–liquid equilibrium phase diagram

AbstractThe purpose of this research is to characterize and explore the feasibility of deep eutectic solvent‐based aqueous two‐phase system (DES‐ATPS) for its potential application in the extraction and purification of anthocyanins. Various combinations and molar ratios of DES using choline chloride as hydrogen bond acceptor (HBA) and butanediol (BDO), ethylene glycol (EG), and lactic acid (LA) as hydrogen bond donor (HBD) were synthesized, screened, and investigated on its physicochemical properties. The binodal phase diagrams were developed as basis for the ATPS development. It was noted that LA‐based natural deep eutectic solvents (NADES) were highly polar and likely to enhance the solubility of anthocyanin in DES. Regardless, the simple molecular structure and low viscosity of EG‐ and BDO‐based DES enhanced the solubility of anthocyanin and recorded a monomeric anthocyanin content ranging from 10.52 ± 0.78 mg cyanidin‐3‐glucoside/g at 40°C and 10.78 ± 0.84 mg cyanidin‐3‐glucoside/g at 30°C, respectively. Lastly, the liquid–liquid equilibrium binodal curves were developed and ChCl:1,3‐BDO (1:4) and ChCl:1,4‐BDO (1:4) exhibited excellent phase‐forming ability, thus concluding its excellent potential for anthocyanin extraction through ATPS.

Lipase-Catalyzed Strategies for the Preparation of Enantiomeric THIQ and THβC Derivatives: Green Aspects.

This report reviews the most important lipase-catalyzed strategies for the preparation of pharmaceutically and chemically important tetrahydroisoquinoline and tetrahydro-β-carboline enantiomers through O-acylation of the primary hydroxy group, N-acylation of the secondary amino group, and COOEt hydrolysis of the corresponding racemic compounds with simple molecular structure, which have been reported during the last decade. A brief introduction describes the importance and synthesis of tetrahydroisoquinoline and tetrahydro-β-carboline derivatives, and it formulates the objectives of this compilation. The strategies are presented in chronological order, classified according to function of the reaction type, as kinetic and dynamic kinetic resolutions, in the main text. These reactions result in the desired products with excellent ee values. The pharmacological importance of the products together with their synthesis is given in the main text. The enzymatic hydrolysis of the hydrochloride salts as racemates of the starting amino carboxylic esters furnished the desired enantiomeric amino carboxylic acids quantitatively. The enzymatic reactions, performed in tBuOMe or H2O as usable solvents, and the transformations carried out in a continuous-flow system, indicate clear advantages, including atom economy, reproducibility, safer solvents, short reaction time, rapid heating and compression vs. shaker reactions. These features are highlighted in the main text.

Indian Red Jungle fowl reveals a genetic relationship with South East Asian Red Jungle fowl and Indian native chicken breeds as evidenced through whole mitochondrial genome sequences.

Background: Native chickens are dispersed in a wide geographical range and have hereditary assets that are kept by farmers for various purposes. Mitochondrial DNA (mtDNA) is a widely utilized marker in molecular studies because of its quick advancement, matrilineal legacy, and simple molecular structure. Method and Results: We performed NGS sequencing to investigate mitochondrial genomes and to evaluate the hereditary connections, diversity, and measure of gene stream estimation in Indian native chicken breeds and Red Jungle fowl. The chicken breeds were genotyped using the D-loop region and 23 haplotypes were identified. When compared to Indian native breeds, more haplotypes were identified in the NADH dehydrogenase subunits, Cytochrome c oxidase, Cytochrome b, ATP synthase subunit 6, and Ribosomal RNA genes. The phylogenetic examination indicated that the analyzed chicken breeds were divided into six significant clades, namely A, B, C, D, E, and F, of which the F clade indicated the domestication of chicken breeds in India. Additionally, our work affirmed that the Indian Red Jungle Fowl is the origin for both reference Red Jungle Fowl as well as all Indian breeds, which is reflected in the dendrogram as well as network analysis based on the whole mtDNA and D-loop region. Indian Red Jungle Fowl is distributed as an outgroup, suggesting that this ancestry was reciprocally monophyletic. Conclusion: The mtDNA sequences of Indian native chickens provided novel insights into adaptation mechanisms and the significance of important mtDNA variations in understanding the maternal lineages of native birds.

Enhancement of combustion and emission characteristics of diesel using lavender oil blending

PurposeThis study aims at improving combustion process to reduce emissions. Emissions such as carbon monoxide, particulate matter and unburnt hydrocarbons are a result of incomplete combustion. These emissions have useful energy but cannot be reclaimed. Hence, to enhance combustion, effect of biofuel blending on diesel combustion was investigated.Design/methodology/approachEssential oils have been found easier for blending with diesel because of simple molecular structure compared to vegetable oils. Lavender oil is an essential oil which has not yet been studied by blending with diesel. The major constituents of lavender oil are linalyl acetate (cetane number improver) and linalool (nitrogen oxides reduction). A single-cylinder, four-stroke diesel engine was run by blending diesel with lavender oil (Lavandula angustifolia oil [LAO]) in varying proportions, 5%, 10% and 15% by volume.FindingsHigher heat release rate (HRR) was observed using lavender oil blends compared to pure diesel. Compared to diesel, an increase in brake-specific fuel consumption using blends was observed. LAO15 has the lowest CO emissions at all loading conditions, 29.3% less at 100% load compared to diesel. LAO5 and LAO15 have 6.9% less HC emissions at 100% load condition compared to diesel. LAO15 has only 1.3% higher NOx emissions compared to diesel at 100% load condition. LAO5 has the lowest smoke content at all loading conditions.Research limitations/implicationsLavender oil was used directly without any processing. Tested on single-cylinder engine.Originality/valueTo the best of the author’s knowledge, currently, there is no published work on lavender oil–diesel combination. Lavender oil can provide a simple renewable solution for diesel additives with potential up to 15% blending.