6-31G Basis Set Research Articles

Computational Investigation of Pristine, Al-, and Ga-Doped Zn12O12 nanoclusters as Detection Platforms for Methadone in gas and solvent phases

Electrochemical sensors are emerging as promising tools for point-of-care diagnostic medical devices, benefiting from advancements in nanomaterials. These nanomaterials enable the development of smaller, more sensitive, and selective sensors while reducing fabrication and maintenance costs. This work presents a comprehensive theoretical investigation of the potential application of pristine, Ga- and Al-doped Zn12O12 nanoclusters for detecting methadone, a critical analyte in various medical and law enforcement applications. Employing density functional theory (DFT) calculations at the B3LYP-D level with the 6-311G (d, p) basis set, we have elucidated the interactions between these nanoclusters and methadone. The results reveal that methadone exhibits intense adsorption energies of -41.02, -39.79, and -59.77 kcal/mol on the pristine Zn12O12, GaZn11O12, and AlZn11O12 nanoclusters, respectively, in their most stable configurations. The doped nanoclusters, GaZn11O12 and AlZn11O12, displayed significant gap energies (Eg) changes upon methadone adsorption, indicating enhanced sensitivity towards this analyte. The UV-Vis spectroscopic analysis showed that methadone adsorption on the GaZn11O12 and AlZn11O12 nanoclusters led to distinct spectral shifts and oscillator strength variations compared to the Zn12O12 nanocluster. The transition theory calculations highlighted the GaZn11O12 nanocluster's short recovery time of 0.44 seconds, a crucial attribute for practical applications. Solvent effect studies demonstrated the stability of the methadone/GaZn11O12 complex in water and revealed its heightened polarization, as evidenced by the increased dipole moment. These findings suggest that the GaZn11O12 nanocluster is a promising candidate for detecting methadone in gas and liquid phases, with favorable attributes such as high sensitivity, rapid reversibility, and stability in gas and aqueous environments. Thus, this nanocluster can be used in sensor devices.

Phase transition studies of a fluorinated antiferroelectric liquid crystal probed by temperature dependent Raman spectroscopy

Fluorinated liquid crystals (LCs) have emerged as a valuable option for display technologies, rapid switching applications, and photonic devices. Addition of fluorine atoms in the LCs change the electronic distribution within the molecule, introducing required LC properties for various display techniques. In this study, the structural properties of an antiferroelectric LC, (S)-octan-2-yl 2,3-difluoro-4′’-((6-((2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)oxy) hexyl) oxy)-[1,1′,4′,1′’-terphenyl]-4-carboxylate is investigated using Raman spectroscopy. This LC exhibits a unique orthoconic antiferroelectric arrangement along with chiral smectic C (SmC*) and smectic A (SmA*) phases. Raman spectra were recorded over a temperature range of 20 °C to 130 °C, covering the spectral region of 500–3500 cm−1. Additionally, theoretical Raman spectra at room temperature is simulated using density functional theory (DFT) with the B3LYP functional and 6-31G (d, p) basis set, showing good agreement with experimental results. Through meticulous fitting of the spectral features using Lorentzian profiles, precise values for peak positions, linewidths, and integrated intensities of selected Raman bands are obtained. Changes in Raman spectral parameters at the crystalline-SmCA*, SmCA*-SmC*, SmC*-SmA*, and SmA*-isotropic phase transitions are analyzed in terms of molecular alignment and intra/intermolecular interactions. The Raman spectral results provide a detailed understanding of the molecular and structural behaviour of the liquid crystal as it undergoes various phase transitions with increasing temperature.

Spectral characterization, quantum chemical calculations and molecular dynamics investigation of 2,3-Dimethyl-N-[2-(Nitro)benzylidene] aniline targeting BRCA1 protein in cancer cell

As novel potential drugs, the nitro benzylindene derivtives have found wide use in the pharmaceutical and biological domain. In order to forecast its key features, the title head molecule (2,3-Dimethyl-N-[2-(Nitro)benzylidene] aniline abbreviated as DNNBA) has been studied using the density functional theory (DFT) method at B3LYP with a basis set of 6-311G (d, p). After the potential energy scan (PES) has identified the minimal energy conformer, the structure is optimized. Potential energy distribution is been assigned for vibrations obtained from FT-IR and FT-Raman and compared with experimental data using the VEDA tool. The reactive environment of DNNBA is analyzed through the use of Fuki functions and electrostatic potential maps. A charge transferstudy reports on the transfer of electrons and holes within the DNNBA is reported by a charge transfer study. The orbital study investigates the electronic density and interactions within the DNNBA. The bonding type found in DNNBA is determined by topological investigations, which examines the concentration and localization of electron present in them. The DNNBA was docked against cancer target protein BRCA1 utilizing the Autodock and GROMACS-2022.5 suite software.

Exploring the Electronic Interactions of Adenine, Cytosine, and Guanine with Graphene: A DFT Study.

This study has provided new insights into the interaction between graphene and DNA nucleobases (adenine, cytosine, and guanine). It compares how each nucleobase interacts with graphene, examining their selectivity and binding energy. The research also explores how these interactions impact the electronic properties of graphene, showing potential applications in graphene-based biosensors and DNA sequencing technologies. Additionally, the findings suggest potential uses in DNA sensing and the functionalization of graphene for various biomedical applications. This study employs density functional theory (DFT) methods, utilizing the B3LYP functional with the 6-311G basis set, to explore the electronic interactions between DNA nucleobases (adenine, cytosine, and guanine) with pure graphene (Gr). We investigate various properties, including adsorption energy, HOMO-LUMO energy levels, charge transfer mechanisms, dipole moments, energy gaps, and density of states (DOS). Our findings indicate that cytosine interacts most favorably with graphene through its oxygen site (Gr-Cyt-O), exhibiting the strongest adsorption. Additionally, adenine's interaction significantly enhances its electronegativity and chemical potential, particularly at the nitrogen position, while decreasing its electrophilicity. Guanine, characterized by the smallest energy gap, demonstrates the highest conductivity among the nucleobases. These results suggest that graphene possesses advantageous properties as an adsorbent for guanine, highlighting its potential applications in biosensor technology.

Synthesis, crystal structure, Hirshfeld surface analysis, NCI-RDG, molecular docking, molecular dynamic simulations, and toxicity assessment of 2-((2, 4-dimethoxybenzylidene) hydrazono) -1, 2-diphenylethanone

This study reports the synthesis of a hydrazone-like compound with the chemical formula C23H20N2O3. The synthesis involved reacting benzilmonohydrazone with 2,4-dimethoxybenzaldehyde at 85°C for 3 hours. The mixture was cooled, filtered, and washed with ethanol. The resultant solid was then recrystallized in a suitable solvent to isolate the desired product. To investigate the molecular geometrical properties of the 2-(2, 4-dimethoxybenzylidene) hydrazone)-1, 2-diphenylethanone (DBHDE) molecule, both theoretical and experimental methods were employed. Density functional theory (DFT) calculations using the B3LYP functional and a 6-311G (d, p) basis set were performed, and the calculated geometric parameters showed good agreement with the experimental data. In addition, Hirshfeld surface analysis and 2D fingerprint plots indicated that the most significant intermolecular interactions in the crystal packing of DBHDE are H...H (48.8%) and C...H/H...C (28.4%). According to NCI-RDG analysis, the centers of the three benzene rings represent the highest repulsive interaction regions in the molecule. Finally, the biological potential of the synthesized compound was thoroughly evaluated using molecular docking studies, molecular dynamics simulations, in silico ADME-T investigation, and biochemical analyses (cholesterol, creatinine and transaminases) in wistar rats.

Electrical and work function-based chemical gas sensors utilizing NC3 and graphene combination

Research has been conducted on the potential practical uses of heterostructures made of graphene and carbon nitride (NC3) following their successful synthesis. The remarkable gas sensing properties of these 2D nanosheets have captured significant interest, attributed to distinctive electronic characteristics and exceptional surface-to-volume ratio that are resulted from combination of NC3 and graphene. In this study, we present a detailed analysis of electronic and structural features of pristine NC3 and graphene (PG), and their in-plane heterostructures using first-principles density functional theory. Our investigation utilizes the B3LYP and dispersion-corrected van der Waals (vdW) functional WB97XD, along with 6-311G (d, p) basis set. Our findings indicate that the nanosheets we anticipated exhibit robust structural stability, characterized by a desirable cohesive energy. Furthermore, we observed a gradual increase in the bandgap as the concentration of N–C in the nanosheets increases. Additionally, we investigated the adsorption characteristics of these heterostructures towards toxic gas molecules such as SO2 and CO. Among the studied heterostructures, GNC3I demonstrated higher adsorption energy (Eads), with values of approximately −0.283 and −0.491 eV when exposed to SO2 and carbon monoxide gas molecules respectively. Electronic characteristics, including LUMO and HOMO energy values, energy gap (Eg) between HOMO and LUMO, work function, Fermi level, and conductivity, underwent notable modifications upon SO2 gas adsorption over nanosheets, except for PG. However, these parameters remained relatively unchanged following carbon monoxide adsorption. Natural bond orbital (NBO) and Mulliken charge analysis demonstrates that there is a transfer of charge from gas molecules to nanosheets. Although nanosheets exhibit slightly higher adsorption energy (Eads) values for CO gas compared to SO2 gas, various assessments, including molecular electrostatic potential (MEP) mapping, electronic properties, and charge transfer (CT) analysis, suggest that these nanosheets are superior sensors for detecting SO2 gas rather than carbon monoxide gas molecules.

A computational study on the detection properties of pristine, Al-, and Ga- doped Zn12O12 nanoclusters toward Deferiprone in gas and solvent phases

Electrochemical sensors have great potential in point-of-care diagnostic devices, benefiting from advancements in nanomaterials that enhance sensitivity and selectivity and reduce costs. This study theoretically investigates Deferiprone (DEF) sensing using pristine and aluminum – and gallium-doped Zn12O12 nanoclusters (AlZn11O12 and GaZn11O12) through a density functional theory (DFT) approach at the B3LYP-D level with a 6-311G (d, p) basis set. The results indicate DEF adsorption energies of −29.53 kcal mol−1 for Zn12O12, −42.19 kcal mol−1 for AlZn11O12, and −27.12 kcal mol−1 for GaZn11O12 in their most stable orientations. The adsorption of DEF significantly alters the energy gap (Eg) in the doped nanoclusters, highlighting the superior sensitivity of AlZn11O12 and GaZn11O12 for DEF detection. Transition theory calculations reveal a practical recovery time of 72.64 s for GaZn11O12, indicating favourable adsorption characteristics. Solvent effect studies show that the DEF/GaZn11O12 complex is stable in water, with a higher dipole moment reflecting increased water polarisation. UV-Vis analysis demonstrates that DEF adsorption on GaZn11O12 shifts the spectrum to higher wavelengths, indicating enhanced adsorption. Thus, GaZn11O12 is proposed as a promising candidate for DEF detection in both gas and solvent phases.

DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds

ABSTRACT This study utilises a combination of density functional theory (DFT) approach, 6-31G (d, p) basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship between the structure and properties of heterocyclic inhibitors and how they interact with Fe (110) surfaces. Furan, pyrrole, thiophene, pyridine, pyridazine, pyrimidine, indole, benzofuran, carbazole, quinolone, isoquinoline, and imidazole are the chemicals that were looked at in this study. The DFT calculations provide important insights into various properties of the inhibitors, such as molecular structure, dipole moments, electrostatic potential maps, Reduced Density Gradient (RDG), UV spectroscopy, and thermal characteristics. Carbazole has the smallest energy difference (4.789 eV) and the highest softness (0.209 eV−1), It also has the most chemical activity, Furthermore, the Monte Carlo models demonstrate that these derivatives have favourable adsorption energies on the Fe (110) surface. Among them, carbazole shows significant inhibitory potential. The study confirms that the carbazole compound with the biggest negative adsorption energy (−95.495) actually has the smallest energy difference and fits with the MC simulation for adsorption on Fe (110) when it is not charged. Carbazole has much stronger adsorption than oxazole, showing how the structure of a molecule affects how well an inhibitor works.

Charge Transfer Interaction Dynamics between 2-Methyl-8-hydroxyquinoline and 2,4-Dinitrophenol: Synthesis, Spectroscopic Characterization, DNA Binding and DFT Studies

A novel charge transfer (CT) complex was formed by combining the electron-acceptor 2,4-dinitrophenol (DNP) with the electron-donor 2-methyl-8-hydroxyquinoline (MHQ). The complex obtained was further characterized using both experimental and theoretical methods. The Benesi-Hildebrand equation can be utilized to determine various spectroscopic physical measurements such as the molar absorptivity (εCT) and formation constant (KCT). The CT complex has a stoichiometry of 1:1. Multiple spectroscopic methods were employed to investigate the resultant solid compound. The existence of charge and proton transfer in the resultant complex was confirmed by FT-IR, 1H NMR, SEM-EDX and powder-XRD studies. An electron absorption spectroscopy examination was done to analyze the complex DNA binding capability. The resulting complex was determined to have an intercalative binding mechanism, with an intrinsic binding constant (Kb) value of 4.2 × 106 M-1. The experimental results were corroborated by performing theoretical calculations using DFT using a CAM-B3LYP/6-31G(d,p) basis set. The geometrical parameters, electrostatic potential maps (MEPs) and Mullikan charges were computed and examined in agreement with the experimental observations. In addition to electron transmission, the stability of the complex is influenced by the presence of a hydrogen bond.

Elucidating the Advancement in the Optoelectronics Characteristics of Benzoselenadiazole-Based A2-D-A1-D-A2-Type Nonfullerene Acceptors for Efficient Organic Solar Cells.

The potential applications of nonfullerene acceptors (NFAs) such as tunable band gaps, improved charge separation, wide-range absorption, enhanced power conversion efficiency, and operational stability make them highly favorable for organic photovoltaic applications. Herein, we designed eight novel structurally modified nonfused benzoselenadiazole (BSe)-based A2-D-A1-D-A2-type NFAs for efficient organic solar cells (OSCs). These newly modeled BSe-based NFA series contain BSe as the central core. We employed strong electron-withdrawing moieties at terminal acceptor A2 to further enhance the optical, optoelectronics, and photovoltaic characteristics of OSCs. These designed molecules (HNM1-HNM8) along with the synthetic reference molecule (HNM) were thoroughly characterized by using efficient and advanced quantum chemical simulation approaches. Thus, to ascertain the enhancement of both optical and photochemical response, a thorough density functional theory (DFT) study was carried out using the M062X level in association with the 6-31G(d,p) basis set. All of the investigated molecules (HNM1-HNM8) had their excited states calculated using the time-dependent density functional theory method. The newly designed molecules (HNM1-HNM8) presented narrower band gaps, improved absorption and optoelectronics properties, and reduced excitation and binding energies. The electrostatic potential, density of states, transition density matrix, ionization potential, and electron affinity analysis of this newly designed (HNM1-HNM8) series revealed a strong coherence with those of the reference HNM molecule. Electron density difference mapping allowed us to visualize the spatial movement of electrons between the donor and acceptor molecules during excitation. This insight helps us to understand the efficiency of charge separation and recombination processes that are critical for the performance of organic photovoltaics. The reorganization energy and charge transfer analysis suggests that HNM1-HNM8 molecules could act as NFAs for organic photovoltaic applications to enhance their efficiency further. The donor: acceptor charge transfer analysis was also carried out, which revealed that the PTB7-Th:HNM2 donor:acceptor complex shows a great charge transportation process at the donor-acceptor interface. Moreover, the photovoltaic analysis shows that the designed (HNM1-HNM8) NFA series has a great potential to produce improved open-circuit voltage and fill factor values, which may be helpful in enhancing the overall PCEs of the OSCs.

Structural and energetic properties of cluster models of anatase-supported single late transition metal atoms: a density functional theory benchmark study.

Single-atom catalytic systems constitute an intriguing research topic due to their inherently different chemical behavior as compared to classic heterogeneous catalysts. In this study, cluster systems representing single late transition metal atoms adsorbed on anatase were constructed starting from previously generated periodic models and subjected to a density functional theory (DFT) benchmark study. The ability of different density functional approximations representing all rungs of the Jacob's Ladder classification to accurately describe bond lengths and adsorption energies was assessed for these clusters with the aim of revealing the functional that allows to retain the structural characteristics of the initial periodic system, while also delivering reliable energetics. In this regard, our results indicate that optimisation of the clusters with the meta-GGA functionals TPSS or RevTPSS provides the lowest mean unsigned error and root-mean-square deviations with respect to the periodic models. Moreover, these functionals and, to a slightly lesser degree, PW91 were also found to provide adsorption energies that are statistically the least deviating from the CCSD(T) reference data. More complex hybrid functionals appear to be performing less well. Cluster geometries were determined at the Kohn-Sham DFT level using the LANL2DZ basis set for the transition metals and the Pople 6-31G(d) basis set for O and H. The density functional approximations considered were SVWN, PBE, BP86, BLYP, PW91, TPSS, RevTPSS, M06L, M11L, B3LYP, PBE0, M06, M06-2X, MN15, ωB97X-D, CAM-B3LYP, M11, and MN12-SX. Reference adsorption energies of the metals on the support cluster were obtained at the CCSD(T)/LANL2TZ (transition metals)/6-311 + + G(d,p)//RevTPSS/LANLD2DZ (transition metals)/6-31G*. Besides the above-mentioned functionals, energy calculations using the double-hybrid functionals, DSDPBEP86, PBE0-DH, and B2PLYP, were also performed. All adsorption energy calculations were carried out on the RevTPSS geometries.

Mesogenic cholesterol-naphthalene dimers: Synthesis, characterization, mesogenic properties, photochromic behaviour and theoretical insights

Synthesis and characterization of two new series of unsymmetrical dimers combining cholesterol with azo (Series I-n) or azomethine (Series II-n) naphthalene moieties were reported. The chemical structures were confirmed using FT-IR, 1H NMR, 13C NMR, mass spectrometry, and elemental analysis. Their thermotropic properties were investigated using POM, DSC and XRD. The analysis revealed that the first lower members (n = 1, 2) of each series lack mesogenic properties due to short, flexible spacers, while higher members (n = 3–5, 7, 9, 10) exhibit enantiotropic chiral nematic phases. Notably, higher members with odd spacers (n = 5, 7, 9) also display SmC* phases, highlighting the influence of spacer length and odd–even effects on molecular interactions. Dimers from series I-n demonstrated slightly higher clearing temperatures (TN-Iso) compared to series II-n. UV–Vis spectroscopy showed trans–cis isomerization, with a photoconversion efficiency of 56.7 % for the I-7 dimer. Computational studies using the B3LYP functional with a 6-31g (d, p) basis set provided insights into the electronic structure through electrostatic potential (ESP) and optical property analysis.

Electronic, thermodynamic, NLO, and spectroscopic properties of OAFLC compounds via DFT: A focus on 1F6B, 1F6Bi, 1F6BiN, and 1F6BN

This study presents a comprehensive quantum mechanical investigation of four novel liquid crystalline compounds: 1F6B, 1F6Bi, 1F6BiN, and 1F6BN. Using Density Functional Theory (DFT) with the B3LYP functional and 6-311G(d,p) basis set, we optimized the molecular geometries and analyzed their electronic and vibrational properties. Atomic Polar Tensor (APT) charge analysis showed significant charge distributions. Electrostatic potential (ESP) mapping identified potential reactive sites, while Electron Localization Function (ELF) and Localized Orbital Locator (LOL) analyses depicted the electron density distributions. Thermodynamic parameters indicated the compounds’ vibrational stability and responsiveness to thermal changes. Non-linear optical (NLO) properties were characterized by significant dipole moments and polarizabilities, suggesting potential in optoelectronic applications. Frontier molecular orbital analysis indicated stability with HOMO-LUMO gaps ranging from 4.15 to 4.64 eV. UV–Vis spectra revealed key electronic transitions, while Raman spectroscopy detailed various vibrational modes. The study offers valuable insights into the molecular behavior of these compounds, laying the groundwork for their future applications in material science and advanced technologies.

Effect of alkyl chains on the structural and optical properties of nH6BiN orthoconic antiferroelectric liquid crystals: Insights from DFT calculations

This research presents a detailed computational study of a homologous series of orthoconic antiferroelectric liquid crystalline compounds, nH6BiN (where n = 1–6), employing Density Functional Theory (DFT) with the B3LYP functional and 6-311G(d,p) basis set. We optimized the molecular geometry and used it as an input file for analyzing thermodynamic properties, vibrational spectroscopy, and evaluating non-linear optical (NLO) properties to investigate the impact of terminal chain length on these compounds. The electronic structure analysis, including HOMO-LUMO gap and reactivity parameters, indicated consistent electronic properties across the series. Raman spectroscopy confirmed structural regularity, with characteristic vibrational modes. Notably, non-linear optical properties enhanced with chain length, as evidenced by increasing dipole moments, polarizabilities, and hyperpolarizabilities. The results highlight the influence of terminal chain length on the structural, electronic, and optical properties of the nH6BiN compounds, providing valuable insights for material design. This comprehensive study provides insights into the influence of terminal chain length on the molecular properties of the nH6BiN series, offering a foundation for their potential application in advanced material science.

Growth, characterization and cognition of 2-cyanopyridinium perchlorate single crystals for nonlinear optical applications.

The fascinating electronic applications attracted researchers to explore the field of nonlinear optical (NLO) materials. The slow evaporation of solvent technique (SEST) was employed to grow the 2-cyanopyridinium perchlorate (2-CPPC) NLO single crystals. The cell parameters of the grown 2-CPPC crystal are confirmed by the single crystal X-ray diffraction (SCXRD) study. The powder X-ray diffraction studies confirm the crystallinity of 2-CPPC crystals, and the peaks were indexed. The computation for the geometry optimization, HOMO-LUMO energy gap, global reactivity parameters, natural bond orbital (NBO) analysis, polarizability, and hyperpolarizability of the 2-CPPC molecule was done using B3LYP (6-311G basis set) functional of DFT method. The experimental FTIR and UV-Vis results of the 2-CPPC compound were compared with the simulated results. The second harmonic generation (SHG) study for the 2-CPPC crystal was employed using Kurtz-Perry powder technique. Single beam Z-scan technique using He-Ne laser is used to study the third-order NLO properties.

Electronic structure, global reactivity descriptors and nonlinear optical properties of glycine interacted with ZnO, MgO and CaO for bacterial detection

Modern laboratory medicine relies on analytical instruments for bacterial detection, focusing on biosensors and optical sensors for early disease diagnosis and treatment. Thus, Density Functional Theory (DFT) was utilized to study the reactivity of glycine interacted with metal oxides (ZnO, MgO, and CaO) for bacterial detection. Total dipole moment (TDM), frontier molecular orbitals (FMOs), FTIR spectroscopic data, electronic transition states, chemical reactivity descriptors, nonlinear optical (NLO) characteristics, and molecular electrostatic potential (MESP) were all investigated at the B3LYP/6–31G(d, p) level using DFT and Time-Dependent DFT (TD-DFT). The Coulomb-attenuating approach (CAM-B3LYP) was utilized to obtain theoretical electronic absorption spectra with the 6-31G(d, p) basis set to be more accurate than alternative quantum chemical calculation approaches, showing good agreement with the experimental data. The TDM and FMO investigation showed that glycine/CaO model has the highest TDM (10.129Debye) and lowest band gap (1.643 eV). The DFT computed IR and the experimental FTIR are consistent. The calculated UV-vis spectra showed a red shift with an increase in polarity following an increase in the absorption wavelength due to the interaction with ZnO, MgO, and CaO. Among the five solvents of water, methanol, ethanol, DMSO and acetone, the water and DMSO enhances the UV-Vis absorption. Glycine/CaO model showed high linear polarizability (14.629 × 10−24esu) and first hyperpolarizability (23.117 × 10−30esu), indicating its potential for nonlinear optical applications. The results showed that all model molecules, particularly glycine/CaO, contribute significantly to the development of materials with potential NLO features for sensor and optoelectronic applications. Additionally, MESP confirmed the increased electronegativity of the studied structures. Additionally, glycine/ZnO nanocomposite was synthesized and characterized using IR and UV-visible spectroscopy to determine their structural and spectroscopic features. It was discovered that there was good agreement between the DFT computed findings and the related experimental data. The antibacterial activity of glycine/ZnO nanocomposites against Staphylococcus aureus (S. aureus) and Pseudomonas aeruginosa were studied in terms of concentration and time. The results showed that increasing the concentration of glycine/ZnO nanocomposite significantly enhanced its antibacterial efficacy by lowering optical density. Notably, Pseudomonas aeruginosa exhibited lower susceptibility to the nanocomposite compared to S. aureus, requiring higher concentrations for effective bactericidal action. In summary, this study contributes novel insights into the dual functionality of glycine-metal oxide complexes, with significant implications as optical biosensor for microbial detection.

A theoretical study on symmetrical non-fullerene electron acceptors molecules on BDTPT based derivatives to enhance photovoltaic properties of organic solar cells

An innovative and promising approach to developing sustainable energy solutions and promoting an eco-friendly society is the use of organic solar cells. The key component for a solution-processed bulk-heterojunction organic solar cell is the photoactive layer’s embedded donor and acceptor components. This research presents seven modified molecules comprising the A–D–A type structural configuration, entitled A1–A7. All these designed moieties exhibit marvelous outcomes in optoelectronic features, including λmax and band gap, owing to non-fullerene acceptors in the terminal regions. All these compounds are computationally assessed by employing B3LYP at 6-31G (d,p) basis set using chloroform solvent. Compared to the reference molecule, the designed molecules (A1, A2, A4, A5, A6, A7) have reflected breakthrough results. The prerequisite for directing the practical application of designed acceptors is the efficient charge transfer, evidenced by coupling the J61 donor complex with the designed A5 acceptor.

DFT study of difluoro & trifluoro bi-cyclohexane based dimer for application in electronic and optical devices

This investigation outlines a comprehensive analysis of the electronic and optical characteristics of difluoro and trifluoro bi-cyclohexane-based dimers in different conformations, specifically focusing on two distinct molecules: 4-(2,2,-difluorocyclopropyl)-4′-propyl-1,1′-bi(cyclohexane) and 4-propyl-4′-(1,2,2,-trifluorocyclopropyl)-1,1′-bi(cyclohexane). Utilizing Density Functional Theory (DFT) with advanced functionals M06-2X and B3LYP paired with a 6-311G(d,p) basis set, this study probes the interaction energy, orbital behaviors, and non-linear optical (NLO) properties across two primary molecular orientations such that in-plane and stacked.Our findings reveal that both configurations exhibit remarkable non-linear optical properties as evidenced by significant change in values of polarizability and hyperpolarizability, with the latter suggesting enhanced suitability for NLO applications. This study also ventures into frontier molecular orbital analysis, offering predictive insights into the chemical reactivity and charge transfer phenomena intrinsic to these molecular systems.

Synthesis, characterization, density functional theory (DFT) analysis, and mesomorphic study of new thiazole derivatives

This study focuses on synthesizing and characterizing a new series of organic compounds with a heterocyclic core based on sulfur (thiazole). These compounds, labeled as N-(4-(4-alkoxyphenyl) thiazol-2-yl)-1-(naphthalen-2-yl) methanimine (ATNM)n, incorporate alkoxy chains of varying lengths (CnH2n+1O, n = 2, 3, 4, 5, 6, 7, 8, 9, 10, and 12) through a multi-step process. Structural analysis using FT-IR, 1H-NMR, and 13C-NMR confirmed the composition of these compounds. Theoretical calculations using density functional theory (DFT) were carried out with the B3LYP 6-311G (d,p) basis set for the entire set of synthesized compounds (ATNM)n. The (Gaussian 9) software was employed to compute optimized geometrical structures of the proposed compounds in the gas phase. However, investigations into their phase behavior using polarizing optical microscopy (POM) and differential scanning calorimetry (DSC) revealed that none of the compounds in this series exhibited the typical mesomorphic characteristics of liquid crystals. Comparisons were made between theoretical predictions from DFT and observed data obtained through synthesized compounds study. The results revealed that the presence of terminal alkoxy significantly influenced the overall energy of potential geometric structures, along with their physical and thermal characteristics. KEY WORDS: Heterocyclic compounds, Thiazole, Liquid crystals, DFT, Methanimine Bull. Chem. Soc. Ethiop. 2024, 38(6), 1827-1842. DOI: https://dx.doi.org/10.4314/bcse.v38i6.25

Theoretical insight on electronic and optical properties of some phosphorescent iridium(III) complexes for organic light-emitting diode devices

Organic light-emitting diode (OLED) structures have been extensively investigated because of their potential applications in various fields. It is known that organic or metal-mediated organic compounds are used in the layers of OLEDs. Within OLED materials, iridium(III) compounds have attract much attention owing to their many advantages. Therefore, we predicted the OLED behaviors of twenty-five phosphorescent iridium(III) complexes using theoretical chemical methods. All theoretical calculations were performed with the B3LYP hybrid functional using Gaussian 16 and Amsterdam Modeling Suite 2023 programs. While the 6–31G(d) basis set for non-metal atoms and LANL2DZ basis set for iridium metal was preferred in the computations carried out by using Gaussian program, whereas in the calculations performed with the Amsterdam Modelling Suite program, the TZP basis set was used for all atoms. From the theoretically obtained results, it is seen that Ir6, Ir7, Ir22-Ir25 complexes can be proposed as good candidate for hole injection layer materials in OLED based on indium tin oxide as an anode. Within complexes investigated, it has been determined that Ir16 and Ir17 complexes are the most suitable candidates for electron transport layer materials, whereas Ir16 complex can be used as both a hole transfer layer and ambipolar materials. Furthermore, it has been predicted that Ir4, Ir7, Ir8, and Ir23 complexes could be preferred as hole blocking layer compounds. From the detailed analysis of the singlet-triplet transitions of the complexes studied, it could be said that all iridium(III) complexes investigated could be used as highly efficient phosphorescent OLED molecules.