Coalgebras Research Articles

Consecutive C-C Coupling of CH4 and CO2 Mediated by Heteronuclear Metal Cations CuTa.

The conversion of methane and carbon dioxide to form C2 products is of great interest but presents a long-standing grand challenge due to the significant obstacle of activating the inert C-H and C═O bonds as well as forming the C-C bonds. Herein, the consecutive C-C coupling of CH4 and CO2 was realized by using heteronuclear metal cations CuTa+, and the desorption of H2C═C═O molecules was evidenced by state-of-the-art mass spectrometry. The CuTa+ reaction system is significantly different from the homonuclear metal systems of Cu2+ and Ta2+. On the basis of density functional theory calculations, we identified that Cu can modulate the charge distribution and reduce the energy difference of crucial orbitals for the C-C coupling of CH2 and CO units that are from the activation of CH4 and CO2, respectively. The crucial role of the Cu atom is of substantial importance to understand the process of the C-C coupling reaction in Cu-based heterogeneous catalytic systems. This study not only provides a promising paradigm for the design of non-noble metal species in direct conversion of CH4 and CO2 under mild conditions but also reveals a new molecular-level mechanism of consecutive C-C coupling for the production of H2C═C═O, a crucial intermediate during carbonylation reactions.

Cu/Pd-Catalyzed Domino Carbonylative Synthesis of Polycyclic Carbonyl-Containing Quinolin-2(1H)-one Scaffolds from α-Bromocarbonyls.

A novel Cu/Pd-catalyzed domino radical cyclization and C-H carbonylation of α-bromocarbonyls has been developed, which enables the rapid incorporation of CO unit into polycyclic quinolin-2(1H)-one scaffolds. By using Mo(CO)6 as the CO source, the reaction proceeded smoothly to furnish various polycyclic carbonyl-containing quinolin-2(1H)-one derivatives in high yields. Notably, this method could be used in the late-stage modification of biologically active molecules such as estrone.

Annulated 1,4-Disilabenzene-1,4-diide and Dihydrogen Splitting.

The isolation of silicon analogues of phenyl anions such as (C6H5)- and (C6H4)2- is challenging owing to their extremely high reactivity associated with their silylene character and weak C-Si π-interaction. Herein, we report the first annulated 1,4-disilabenzene-1,4-diide compound [(ADC)Si]2 (5) based on anionic dicarbene (ADC) scaffolds (ADC = PhC{N(Dipp)C}2; Dipp = 2,6-iPr2C6H3) as a green-yellow crystalline solid. Compound 5 is prepared by KC8 reduction of the Si(IV) chloride [(ADC)SiCl3]2 (3) or the cyclic bis-chlorosilylene [(ADC)SiCl]2 (4), which are also prepared for the first time. 5 is a neutral molecule, and each of the two-coordinated Si(I) atoms has a lone pair and an unpaired electron. Experimental and theoretical data indicate delocalization of the silicon unpaired electrons, resulting in a 6π-electron C4Si2 ring in 5. The diradical character (y) for 5 amounts to 15%. At room temperature, 5 readily reacts with dihydrogen (H2) to form the elusive bis-hydridosilylenes [(ADC)SiH]2 (Z)-6 and (E)-6. The [4 + 2]-cycloaddition of 5 and PhC≡CPh in yielding the barrelene-type bis-silylene [(ADC)SiCPh]2 (7) emphasizes the diradical reactivity of 5. With elemental sulfur, 5 results in the S2- and S3-bridged silathione derivatives [(ADC)Si(S)]2(μ-S2) (8a) and [(ADC)Si(S)]2(μ-S3) (8b). Moreover, the treatment of 5 with Fe2(CO)9 affords the Fe(0) complex [(ADC)Si(Fe(CO)4)]2(μ-CO) (9), in which each silicon atom serves as a two-electron σ-donor ligand and shares one electron with the bridging CO unit to form two Si-C bonds. The molecular structures of all compounds have been established by X-ray diffraction, and representative compounds have been analyzed by quantum chemical calculations.

Do Technological Innovation and Environmental Regulation Reduce Carbon Dioxide Emissions? Evidence from China

<p style="text-indent:0cm; text-align:justify"><span style="font-size:12pt"><span style="line-height:150%"><span style="font-family:"Times New Roman",serif">The Chinese industry holds a significant position in the national economy. However, industrial carbon dioxide (CO<sub>2</sub>) emissions account for a large proportion of the total CO<sub>2</sub> emissions, which has a negative impact on the environment. To identify the factors affecting industrial CO<sub>2</sub> emissions, a vector autoregressive (VAR) model system is established to empirically test the factors influencing industrial CO<sub>2</sub> emissions, using data on industrial technology innovation (TI), environmental regulation, and CO<sub>2</sub> emissions from 2000 to 2023 in China. The results show that there is a cointegration relationship between industrial technological innovation, environmental regulation and CO<sub>2</sub> emissions. Each unit increase in environmental regulation will reduce 2.132 units of CO<sub>2</sub> emissions. Meanwhile, each unit increase in technological innovation results in a decrease of 0.067 units of CO<sub>2</sub> emissions. Compared with TI, environmental regulation has a greater impact on CO<sub>2</sub> emission reduction. The effects of the impulses of the stochastic perturbation terms of industrial TI, environmental regulation, and CO<sub>2</sub> emissions on the current and future values of industrial TI, environmental regulation, and CO<sub>2</sub> emissions in the VAR system are de-picted through the VAR impulse response function. The contribution of each new interest shock to the change of industrial TI, environmental regulation and CO<sub>2</sub> emissions is analyzed by variance decomposition. This paper enriches the application of institutional theory and technological in-novation theory in CO<sub>2</sub> emission reduction and also provides a reference for relevant departments to formulate emission reduction policies and industrial technological innovation.</span></span></span></p>

Conversion of Carbon Dioxide into a Series of CBxOy- Compounds Mediated by LaB3,4O2- Anions: Synergy of the Electron Transfer and Lewis Pair Mechanisms to Construct B-C Bonds.

Converting CO2 into value-added products containing B-C bonds is a great challenge, especially for multiple B-C bonds, which are versatile building blocks for organoborane chemistry. In the condensed phase, the B-C bond is typically formed through transition metal-catalyzed direct borylation of hydrocarbons via C-H bond activation or transition metal-catalyzed insertion of carbenes into B-H bonds. However, excessive amounts of powerful boryl reagents are required, and products containing B-C bonds are complex. Herein, a novel method to construct multiple B-C bonds at room temperature is proposed by the gas-phase reactions of CO2 with LaBmOn- (m = 1-4, n = 1 or 2). Mass spectrometry and density functional theory calculations are applied to investigate these reactions, and a series of new compounds, CB2O2-, CB3O3-, and CB3O2-, which possess B-C bonds, are generated in the reactions of LaB3,4O2- with CO2. When the number of B atoms in the clusters is reduced to 2 or 1, there is only CO-releasing channel, and no CBxOy- compounds are released. Two major factors are responsible for this quite intriguing reactivity: (1) Synergy of electron transfer and boron-boron Lewis acid-base pair mechanisms facilitates the rupture of C═O double bond in CO2. (2) The boron sites in the clusters can efficiently capture the newly formed CO units in the course of reactions, favoring the formation of B-C bonds. This finding may provide fundamental insights into the CO2 transformation driven by clusters containing lanthanide atoms and how to efficiently build B-C bonds under room temperature.

Palladium-Catalyzed Carbonylative Difunctionalization of Unactivated Alkenes Initiated by Unstabilized Enolates.

This report describes the first example of palladium-catalyzed carbonylative difunctionalization of unactivated alkenes initiated by enolate nucleophiles. The approach involves initiation by an unstabilized enolate nucleophile under an atmospheric pressure of CO and termination with a carbon electrophile. This process is compatible with a diverse range of electrophiles, including aryl, heteroaryl, and vinyl iodides to yield synthetically useful 1,5-diketone products, which were demonstrated to be precursors for multi-substituted pyridines. A PdI -dimer complex with two bridging CO units was observed although its role in catalysis is not yet understood.

Palladium‐Catalyzed Carbonylative Difunctionalization of Unactivated Alkenes Initiated by Unstabilized Enolates

AbstractThis report describes the first example of palladium‐catalyzed carbonylative difunctionalization of unactivated alkenes initiated by enolate nucleophiles. The approach involves initiation by an unstabilized enolate nucleophile under an atmospheric pressure of CO and termination with a carbon electrophile. This process is compatible with a diverse range of electrophiles, including aryl, heteroaryl, and vinyl iodides to yield synthetically useful 1,5‐diketone products, which were demonstrated to be precursors for multi‐substituted pyridines. A PdI‐dimer complex with two bridging CO units was observed although its role in catalysis is not yet understood.

Photocatalyzed HAT-Degradation of Vinyl Polymers: Cleavage of C-C Bond in Backbone Triggered by Radical Activation of C-H Bond in Pendant.

In this work, we achieved a triggering degradation of polymers composed of carbon-carbon (C-C) bonded backbone without relying on introduction of labile heteroatom-based bond. The crucial point for the achievement is using vinyl ether (VE) as a comonomer in radical copolymerization of (meth)acrylate for introduction of the carbon-hydrogen (C-H) bonds active for photocatalyzed hydrogen atom transfer (HAT) as triggers in the pendant. Interestingly, methyl methacrylate (MMA)-n-butyl vinyl ether (NBVE) copolymer underwent degradation in acetonitrile in the presence of benzophenone (Ph2CO) under UV irradiation at 80˚C. The degradation did not take place, when any one of UV, Ph2CO, heat, and NBVE unit was removed or HAT-active solvent such as toluene and 1,4-dioxane was used. These control experiments strongly supported the HAT-triggering degradation. Furthermore, the degradation behaviors of the copolymers with other vinyl ethers such as tert-butyl vinyl ether and methyl isopropenyl ether indicated that the C-H bond neighboring to oxygen on the pendant is mainly responsible for the trigger leading to degradation. The HAT-triggering degradation was also demonstrated even with the acrylate-based copolymer.

A Bifunctional Carbazide Additive For Durable CsSnI3 Perovskite Solar Cells.

Inorganic CsSnI3 with low toxicity and a narrow bandgap is a promising photovoltaic material. However, the performance of CsSnI3 perovskite solar cells (PSCs) is much lower than that of Pb-based and hybrid Sn-based (e.g., CsPbX3 and CH(NH2 )2 SnX3 ) PSCs, which may be attributed to its poor film-forming property and the deep traps induced by Sn4+ . Here, a bifunctional additive carbazide (CBZ) is adapted to deposit a pinhole-free film and remove the deep traps via two-step annealing. The lone electrons of the NH2 and CO units in CBZ can coordinate with Sn2+ to form a dense film with large grains during the phase transition at 80°C. The decomposition of CBZ can reduce Sn4+ to Sn2+ during annealing at 150°C to remove the deep traps. Compared with the control device (4.12%), the maximum efficiency of the CsSnI3 :CBZ PSC reaches 11.21%, which is the highest efficiency of CsSnI3 PSC reported to date. A certified efficiency of 10.90% is obtained by an independent photovoltaic testing laboratory. In addition, the unsealed CsSnI3 :CBZ devices maintain initial efficiencies of ≈100%, 90%, and 80% under an inert atmosphere (60days), standard maximum power point tracking (650h at 65°C), and ambient air (100h), respectively.

Bed configurations in CO vacuum pressure swing adsorption process for basic oxygen furnace gas utilization: Experiment, simulation, and techno-economic analysis

CO is a primary component of basic oxygen furnace gas (BOFG) and can be used for producing fuel and various value-added chemicals. It can be typically obtained from steel mill gases via separation. Herein, suitable bed operation configurations for vacuum pressure swing adsorption (VPSA) were determined based on the desired CO product purity (PURCO,P) when separating CO from simulated BOFG (CO:CO2:N2:CH4 = 65:20:10:5 mol%) using a numerical model validated with experimental data. By changing the operation steps, one case of two-bed, four-step (2-bed), one case of three-bed, five-step (3-bed), and two cases of four-bed, six-step (4-bedbase and 4-bedmod) operation configurations were considered at a setting temperature of 60 ℃, desorption pressure of 0.13 kgf cm−2, and adsorption pressure in the range of 2.5–4.0 kgf cm−2. The sensitivities of these four operation configurations were evaluated to compare the separation performance and economic benefits of each operation configuration. In the 2-bed case, the PURCO,P demonstrates a separation limit (92.1–92.7 mol%). When targeting PURCO,P ≥ 99.00 mol%, the 3-bed case presents the most favorable CO recovery values (RECCO,P; 92.97–94.13 %) and unit production costs of CO (UPCCO; 0.252–0.357 US$ Nm−3), whereas the 4-bedmod case presents optimal RECCO,P (82.06–91.65 %) and UPCCO values (0.273–0.406 US$ Nm−3) when targeting PURCO,P ≥ 99.99 mol%, under the same operating conditions. These results indicate cost-effective CO-VPSA process configurations for enriching CO from BOFG, based on the target PURCO,P.

A pinch of poppy seeds and a drop of secrecy

Learning outcomes The learning outcomes of this study are as follows: use advanced frameworks and tools to convey complex ideas related to corporate social responsibility and ethics; apply relevant concepts and theories of ethics and corporate governance to a practical situation while making decisions; demonstrate understanding of the importance of stakeholders when developing socially responsible thinking; and analyze ethical and legal conflicts that need to be considered by employees in situations of whistleblowing. Case overview/synopsis Sara Khan was a Pakistani-American who had moved to Dubai in the United Arab Emirates (UAE) in 2015 to pursue her Bachelor’s degree in accounting. After graduation, she started working for a baked products manufacturer, Dough Fresh, which was a business unit of Dubai-based Fresh Foods Co. Three years later, she enjoyed her work in the company that embraced strong ethical values and socially responsible practices. She was recently given the task of delivering a financial statements’, investment projections’ and cost-cutting presentation to the senior management of Dough Fresh. Her performance at completing this task was of critical importance for her obtaining the eagerly awaited promotion to the senior accountant position. One day, while Sara was looking through some files to update the financial statements’ records, she came across a deleted purchase order of poppy seeds that amounted to AED 680,000. While poppy seeds were widely used as ingredients in baked products in other countries, they were illegal in the UAE. After approaching her colleague from the purchasing department, she realized that the purchasing manager, who was the grandson of the chairman, was closely involved in the matter. Moreover, it appeared that poppy seeds were used unwashed, which triggered deleterious health consequences and made them highly dangerous to consume. As Sara spent more time researching about poppy seeds and whistleblowing laws in the UAE, she questioned whether she should divulge this information or keep it for herself. Making this decision was extremely challenging. Because the UAE laws regarding whistleblowing were not comprehensive and constantly evolving, she was not certain whether her identity and reputation would be protected in case she decided to blow the whistle. Even more, she worried immensely about the prospect of her colleagues losing their jobs if this information became public, as many of them needed the money to support their families back home and to finance expensive health-related treatments of their relatives. At the same time, she was also aware that if poppy seeds were consumed by people unknowingly, this could lead to serious and even fatal health consequences. All things considered, Sara was caught between deciding what was the right thing to do. Complexity academic level This case study can be used in a higher level undergraduate business course on Business Ethics and Corporate Social Responsibility. Supplementary materials Teaching notes are available for educators only. Subject code CSS 11: Strategy.

A new potential energy surface and rovibrational spectra of the CO-CO2 complex: Dependence on the antisymmetric stretching vibration of CO2.

We present a new ab initio five-dimensional potential energy surface for the CO-CO2 complex containing the Q3 normal mode for the ν3 asymmetric stretching vibration of the CO2 unit. The potential was calculated by the supermolecular approach at the explicitly correlated coupled cluster [CCSD (T)-F12a] level with aug-cc-pVTZ basis set plus midpoint bond functions. Two vibrationally averaged four-dimensional potentials for CO-CO2 with CO2 at the ground and ν3 excited states were generated by the integration of the five-dimensional potential over the Q3 intramolecular coordinate. Each potential displays a T-shaped global minimum with the C end in the CO unit pointing toward the C atom in the CO2 unit and a T-shaped local minimum but with the CO monomer rotated by 180°. The rovibrational bound states and energy levels for the CO-CO2 dimer were obtained employing the radial discrete variable representation/angular finite basis representation method in conjunction with the Lanczos algorithm. The vibrational ground and some lower excited states for CO-CO2 are localized around the global minimum because of the higher potential barriers. The band origin is blueshifted by 0.2089cm-1 for CO-CO2 in the CO2 ν3 range, which is consistent with the experimental result of 0.211cm-1. The geared bending vibrational frequencies for CO-CO2 are 24.7101 and 24.5549cm-1 at the ground and ν3 excited states of CO2, respectively. The predicted rovibrational frequencies, as well as spectral constants, coincide with the available observations, and these parameters show that the CO-CO2 complex is a nearly prolate asymmetric rotor.

Pseudo-Octahedral Iron(II) Complexes with Near-Degenerate Charge Transfer and Ligand Field States at the Franck-Condon Geometry.

Increasing the metal-to-ligand charge transfer (MLCT) excited state lifetime of polypyridine iron(II) complexes can be achieved by lowering the ligand's π* orbital energy and by increasing the ligand field splitting. In the homo- and heteroleptic complexes [Fe(cpmp)2 ]2+ (12+ ) and [Fe(cpmp)(ddpd)]2+ (22+ ) with the tridentate ligands 6,2''-carboxypyridyl-2,2'-methylamine-pyridyl-pyridine (cpmp) and N,N'-dimethyl-N,N'-di-pyridin-2-ylpyridine-2,6-diamine (ddpd) two or one dipyridyl ketone moieties provide low energy π* acceptor orbitals. A good metal-ligand orbital overlap to increase the ligand field splitting is achieved by optimizing the octahedricity through CO and NMe units between the coordinating pyridines which enable the formation of six-membered chelate rings. The push-pull ligand cpmp provides intra-ligand and ligand-to-ligand charge transfer (ILCT, LL'CT) excited states in addition to MLCT excited states. Ground and excited state properties of 12+ and 22+ were accessed by X-ray diffraction analyses, resonance Raman spectroscopy, (spectro)electrochemistry, EPR spectroscopy, X-ray emission spectroscopy, static and time-resolved IR and UV/Vis/NIR absorption spectroscopy as well as quantum chemical calculations.

On-Surface Thermal Stability of a Graphenic Structure Incorporating a Tropone Moiety.

On-surface synthesis, complementary to wet chemistry, has been demonstrated to be a valid approach for the synthesis of tailored graphenic nanostructures with atomic precision. Among the different existing strategies used to tune the optoelectronic and magnetic properties of these nanostructures, the introduction of non-hexagonal rings inducing out-of-plane distortions is a promising pathway that has been scarcely explored on surfaces. Here, we demonstrate that non-hexagonal rings, in the form of tropone (cycloheptatrienone) moieties, are thermally transformed into phenyl or cyclopentadienone moieties upon an unprecedented surface-mediated retro–Buchner-type reaction involving a decarbonylation or an intramolecular rearrangement of the CO unit, respectively.

A temperature dependent ZGB-like model: Entropic sampling simulations

By means of entropic sampling simulations we study a ZGB-like model. We consider an attractive nearest-neighbor CO–CO interaction when adsorbed on the system. We also take into account an attraction between oxygen atoms, but of lesser intensity. In analyzing the effect of the temperature increase in our catalytic system, we extract the temperature at which the output of CO is very large, which we call the critical desorption temperature. This output is abrupt, and our results lead to the conclusion that this transition from a CO poisoned state to a state in which the lattice sites are occupied by oxygen atoms, vacancies, and a few CO units, is a first order phase transition. A finite-size scaling analysis was performed to extract the critical desorption temperature for an infinite system.

Ambient-Air-Stable Lead-Free CsSnI3 Solar Cells with Greater than 7.5% Efficiency.

Black orthorhombic (B-γ) CsSnI3 with reduced biotoxicity and environmental impact and excellent optoelectronic properties is being considered as a promising eco-friendly candidate for high-performing perovskite solar cells (PSCs). A major challenge in a large-scale implementation of CsSnI3 PSCs includes the rapid transformation of Sn2+ to Sn4+ (within a few minutes) under an ambient-air condition. Here, we demonstrate that ambient-air stable B-γ CsSnI3 PSCs can be fabricated by incorporating N,N'-methylenebis(acrylamide) (MBAA) into the perovskite layer and by using poly(3-hexylthiophene) as the hole transporting material. The lone electron pairs of -NH and -CO units of MBAA are designed to form coordination bonding with Sn2+ in the B-γ CsSnI3, resulting in a reduced defect (Sn4+) density and better stability under multiple conditions for the perovskite light absorber. After a modification, the highest power conversion efficiency (PCE) of 7.50% is documented under an ambient-air condition for the unencapsulated CsSnI3-MBAA PSC. Furthermore, the MBAA-modified devices sustain 60.2%, 76.5%, and 58.4% of their initial PCEs after 1440 h of storage in an inert condition, after 120 h of storage in an ambient-air condition, and after 120 h of 1 Sun continuous illumination, respectively.

External Beam Radiotherapy in West Africa: 1979 - 2019

External beam radiotherapy (EBRT) commenced in West Africa with the provision of Cobalt-60 teletherapy (CO) treatment at Lagos University Teaching Hospital, Nigeria in 1973. No analysis of the trend in EBRT capacity specific to this region, including the installation of linear accelerators (LINACs), has been performed to date. The purpose of this study is to present the number of megavoltage units (MVUs) in West Africa from 1979 to 2019. West Africa was defined in accordance with the United Nations delineation and inclusive of Benin, Burkina Faso, Cabo Verde, Cote d’Ivoire, The Gambia, Ghana, Guinea, Guinea-Bissau, Liberia, Mali, Mauritania, Niger, Nigeria, Senegal, Sierra Leone, and Togo. A literature search for publications detailing the number of MVUs in West African radiotherapy centers was performed, and extracted MVU data were confirmed using the Directory of Radiotherapy Centers (DIRAC). Population data were obtained from the Word Bank Group and used to determine the number of MVUs per 100 million persons. Nine of 16 (56.3%) West African countries have no history of EBRT, and one country (Liberia) lost its treatment capacity. The number of operating MVUs in 1979, 1989, 1999, 2009, and 2019 were 1, 2, 5, 8, and 22, respectively. Five centers currently house 2 MVUs, including 2 centers which offer both CO and LINAC treatments. The largest absolute decrease EBRT capacity occurred from 2014 to 2017 during which 1 CO unit was decommissioned and 6 MVUs (1 CO unit and 5 LINACs) were deemed non-functional. The largest absolute increase in EBRT capacity occurred from 2017 to 2019. In this interval, LINACs were installed in Cote d’Ivoire (2), Ghana (2), Mauritania (1), and Senegal (3). In Nigeria, 2 CO units and 5 LINACs were either commissioned or rehabilitated. When MVUs known to be non-functional were excluded, the numbers of MVUs per 100 million persons were 1.3 in 1979, 1.1 in 1989, 2.2 in 1999, 2.7 in 2009, and 5.6 in 2019. West African nations have experienced an increase in the absolute number of MVUs installed in public and private centers in the last 40 years. However, the MVUs-to-persons ratio is still well below the ideal ratio of 1 MVU per 250,000 persons recommended by the International Atomic Energy Agency. As non-functional LINACs contributed to a marked decline in the EBRT infrastructure of the region from 2014 to 2017, a strategy of dual use of CO/LINAC technologies may act to ensure the availability EBRT treatment in centers with capacity for multiple MVUs.

The unimolecular dissociation of magnesium chloride squarate (ClMgC4O4-) and reductive cyclooligomerisation of CO on magnesium.

In this paper, we present an investigation of the unimolecular dissociation of an anionic magnesium chloride squarate complex, ClMgC4O4- using mass spectrometry supported by theoretical reaction models based on quantum chemical calculations. Sequential decarbonylation is the main fragmentation pathway leading to the deltate and ethenedione complexes, ClMgC3O3- and ClMgC2O2-, and MgCl--yet the monomer, ClMgCO-, is not observed. Calculations using the G4 composite method show that the latter is unstable with respect to further dissociation. The implications for the reverse reaction sequence, cyclooligomerisation of CO on MgCl-, are discussed in detail and also compared with recent results from synthetic efforts in finding benign and efficient metal catalysed pathways to squaric acid from CO by reduction. It appears that the first step in these reactions, the formation of the first C-C bond by coupling of two CO molecules on MgCl-, is the most critical. The role of electron transfer in step-by-step stabilising the nascent CnOn centre is highlighted.

High-resolution spectroscopic study of the H2O–CO2 van der Waals complex in the 2OH overtone range

The jet-cooled spectrum (K) of the HO–CO van der Waals complex has been recorded in the 1.4 μm region by cavity ring-down spectroscopy. Two b-type vibrational bands have been observed and analysed. The rotational assignment has been achieved using a different asymmetric rotor Hamiltonian for each nuclear spin species, accounting for the internal rotation of the HO and CO units. The band at 7247 cm is assigned to (101) in terms of the () vibrational quantum number of the HO monomer. The band at 7238 cm is assigned to (200) + an intermolecular mode () excited in the complex. Vibration-rotation constants are provided for the excited states. The symmetry of the wavefunction, the effect of vibrational excitation on the tunnelling dynamics and the vibrational assignment are discussed.

A novel indanone-derivated fluorescence sensor for Cysteine detection and biological imaging

Unlike normal “regulating” process on linear-arranged donor-π-acceptor system, this work provided a concept of using modified groups to impact the optical properties of the primary fluorophore. Using this concept, we set the hydroxyl-containing indanone as the fluorophore, and introduced various arylidene units to influence the electron withdrawing potential of the CO unit on indanone. Accordingly, a novel indanone-derivated fluorescence sensor for Cys, IND-Cys1, was provided with the structural modification. The linear correlation was applicative for physiological monitoring of Cys (1.0–7.0 equiv. to cover 30–200 μM). The LOQ was tested as 80 nM (0.008 equiv.). IND-Cys1 also had high selectivity for Cys, especially for distinguishing high concentrated GSH (100-fold). It was successfully applied to detect Cys in living cells. Far more than providing a useful tool, this work might supply important information for further systematic optimization of corresponding monitoring implements.