Electron Transport Chains Promote Selective Photocatalytic Conversion of CO to Methanol.

The photocatalytic conversion of carbon dioxide (CO) into "liquid sunshine" methanol (CHOH) using semiconductor catalysts has garnered significant attention. Increasing the number of effective electrons and regulating reaction pathways is the key to improving the activity and selectivity of CHOH. Due to the electron transport properties of semiconductor heterojunctions and reduced graphene oxide (rGO), a CoS/CoS-rGO nanocomposite was constructed and applied to the photocatalytic reduction of CO to CHOH.

Effectiveness and safety of REBACIN as a non-invasive intervention for persistent high-risk human papillomavirus infection: A real-world prospective multicenter cohort study.

Background: We previously reported that REBACIN effectively eliminates persistent high-risk human papillomavirus (hrHPV) infection. Here, we conducted a prospective multicenter cohort study to evaluate the safety and effectiveness of REBACIN, taking into account factors such as specific hrHPV subtype and patient's age.

Methods: According to inclusion/exclusion criteria and participant willingness, 3252 patients were divided into REBACIN group while 249 patients into control group.

Numerical simulation of mechanical properties of epiretinal membrane peeling.

An epiretinal membrane (ERM) is a fibrocellular proliferation on the inner surface of the retina causing blurred and distorted central vision. Surgery is the only effective method for ERM removal. This paper investigated the mechanical properties of ERM peeling using the finite element (FE) method.

Theoretical study on the reaction mechanisms of Michael chirality addition between propionaldehyde and nitroalkene catalyzed by an enantioselective catalyst.

The asymmetric Michael addition between propionaldehyde and nitroalkene catalyzed by 8-(ethoxycarbonyl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-2-carboxylic acid has obtained relatively high yields and excellent enantioselectivities at room temperature. In this study, the molecular structures and optical activity of the most stable conformation I are optimized at B3LYP/6-311++ G(d,p) level. We find that levorotatory conformation I catalyzing the same Michael addition can produce laevo-product A and dextrorotatory conformation I' can obtain the dextral-product A'.

Cellobiose as a model system to reveal cellulose dissolution mechanism in acetate-based ionic liquids: Density functional theory study substantiated by NMR spectra.

Cellulose dissolution mechanism in acetate-based ionic liquids was systematically studied in Nuclear Magnetic Resonance (NMR) spectra and Density Functional Theory (DFT) methods by using cellobiose and 1-butyl-3-methylimidazolium acetate (BmimAc) as a model system. The solubility of cellulose in ionic liquid increased with temperature increase in the range of 90-140°C. NMR spectra suggested OAc(-) preferred to form stronger hydrogen bonds with hydrogen of hydroxyl in cellulose.

Experiment and DFT studies on radioiodine removal and storage mechanism by imidazolium-based ionic liquid.

In order to remove and store radioactive substances effectively, studies on the mechanisms of radioiodine captured by ionic liquids (ILs) with a fixed cation (1-butyl-3-methyl-imidazolium cation [Bmim]+) were carried out in experimental and theoretical methods. Fourier transform infrared attenuated total reflectance (FT-IR ATR) spectra of 2BP8HQ and ultraviolet-visible (UV/vis) spectroscopy were used to investigate the kinetic process of radioiodine removal by ILs in experiment. Corresponding theoretical investigations on the structures and formation mechanisms of ILs, bare anions and complexes as well as hydrogen bonds was carried using density functional theory.

π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et 2NEMim][Tetz] ionic liquids.

The mechanism of SO2 capture by 1-(2-diethylaminoethyl)-3-methylimidazolium tetrazolate ([Et2NEMim][Tetz]) was investigated using B3LYP hybrid density functional methods at 6-31 + G(d,p) level. In order to find the origin of the high capacity of the subjected ionic liquids (IL) for SO2 capture, the 1: n (n = 1-5) complexes formed between [Et2NEMim][Tetz] and 1-5 SO2 molecules were optimized. Two interaction modes (π-hole interaction and hydrogen bond) were found in each 1: n (n = 1-5) complex; the second order perturbation stabilization energies, E(2)s, confirmed that the main interaction mode was a π-hole interaction.

Density functional study on the reaction mechanism of proton transfer in 2-pyridone: effect of hydration and self-association.

The proton-transfer mechanism in the isolated, mono, dehydrated forms and dimers of 2-pyridone and the effect of hydration or self-assistance on the transition state structures corresponding to proton transfer from the keto form to the enol form have been investigated using B3LYP and BH-LYP hybrid density functional methods at the 6-311++G (2d, 2p) basis set level. The barrier heights for both H2O-assisted and self-assisted reactions are significantly lower than that of the bare tautomerization reaction from 2-pyridone to 2-hydroxypyridine, implying the importance of the superior catalytic effect of H2O and (H2O)2 and the important role of 2-pyridone itself for the intramolecular proton transfer. Long-range solvent effects have also been taken into account by using the continuum model (Onsager model and polarizable continuum model (PCM)) of water.

Structure and vibrational frequencies of 2-butanimine.

The conformational behavior and structural stability of 2-butanimine were investigated by utilizing ab initio calculations with 6-311++G** basis set at HF, MP2, B3LYP and BLYP levels. The vibrational frequencies of 2-butanimine were computed. Complete vibrational assignments were made on the basis of normal coordinate calculations for stable conformer of the molecule.

Density functional theory study of vibrational spectra of acridine and phenazine.

Density functional theory (DFT) calculations using Becke's exchange in conjunction with Lee-Yang-Parr's correlation functionals (BLYP), Becke's three-parameter hybrid DFT/HF method using Lee-Yang-Parr's correlation functionals (B3LYP) and ab initio Hartree-Fock (HF) method have been carried out to investigate the structure and vibrational spectra of acridine and phenazine. Structural parameters obtained by B3LYP/6-31G* geometry optimization are in good agreement with available experimental data. The raw BLYP non-CH stretching frequencies approximate the experimental results much better than the HF results with the mean absolute deviation about 16 cm(-1).