An inverse design methodology suitable to assist the synthesis and optimization of molecular sensitizers for dye-sensitized solar cells is introduced. The method searches for molecular adsorbates with suitable photoabsorption properties through continuous optimization of "alchemical" structures in the vicinity of a reference molecular framework. The approach is illustrated as applied to the des...

Two new bidentate imidazolylphosphine P–N chelate ligands 2-(diisopropylphosphino-ethyl)1-methylimidazole (PN I ) and 2-(diphenylphosphino-ethyl)-1-methylimidazole (PN II ) have been synthesized in good yields by treating R2PCl (R = Pr i or Ph) with 1-methyl-2trimethylsilylethylimidazole. Various types of nickel(II), cobalt-(II) and -(III) complexes have been prepared with these two ligands and...

Subclinical ketosis is a metabolic disorder in high-producing dairy cattle that can be detected by ketone bodies in milk: acetone (Ac), acetoacetate (AcAc), and beta-hydroxybutyrate (BHBA). Fourier transform infrared (FTIR) spectrometry is to a growing extent used for determination of milk constituents in milk recording, but as yet there is no calibration for ketone bodies available. The object...

A DFT/TDDFT investigation was conducted on a series of cyclometalated iridium(iii) complexes with 2,5-diaryl-1,3,4-oxadiazole (oxd(n)) derivatives to shed light on the effects of the stereoisomeric and steric factors on the photophysical properties. On the basis of the results reported herein, we attempt to explain the experimental observations according to which complexes N,N-trans [Ir(oxd(0))...

A variety of physical methods has been used to probe the non-Kramers, S = 1, V(III) ion in two types of pseudooctahedral complexes: V(acac)(3), where acac = anion of 2,4-pentanedione, and VX(3)(thf)(3), where thf = tetrahydrofuran and X = Cl and Br. These methods include tunable frequency and high-field electron paramagnetic resonance (HFEPR) spectroscopy (using frequencies of approximately 95-...

Open AccessCCS ChemistryRESEARCH ARTICLE1 May 2021Nonmacrocyclic Iron(II) Soluble Redox Mediators Leading to High-Rate Li–O2 Battery Baoxing Wang, Xiao Xueyi Cheng, Jing Zhang, Minglei Yan, Guochang Li, Lijun Yang, Qiang Wu, Xizhang Wang and Zheng Hu Key Laboratory of Mesoscopic Chemistry MOE, Jiangsu Provincial for Nanotechnology, School Chemical Engineering, Nanjing University, 210023 Google ...

Iridium catalysts supported on anatase with high surface area showed excellent activities for the acceptor-less dehydrogenation synthesis of benzoxazoles from 2-aminophenol and primary alcohols. The catalytic activity greatly depended titania supports, iridium precursors, loading species. Catalysts JRC (Japan Reference Catalyst)-TIO-10 highest dehydrogenative reaction. Preparation using [Ir(cod...

The paper summarizes new information on the formation and functioning of Ni(acac)2-based multicomponent (Ziegler) systems for oligo- polymerization ethylene. It turns out that catalytically active sites formed in these are deposited nickel-containing nanoparticles generated via interaction starting components directly reaction system. is shown activity, productivity, composition target products...

The effects of oleic acid on the activities of cytosolic HMG-CoA (3-hydroxy-3-methylglutaryl-CoA) synthase, AcAc-CoA (acetoacetyl-CoA) thiolase and AcAc-CoA synthetase, as well as microsomal HMG-CoA reductase, all enzymes in the pathway of cholesterol biosynthesis, were studied in the isolated perfused rat liver. Oleic acid bound to bovine serum albumin, or albumin alone, was infused for 4 h at...