The trianionic pincer supported tungsten-vinyl complex [CF3-ONO]W(O){(CH3)3CC[double bond, length as m-dash]C(CH3)2} (3syn) undergoes facile double bond rotation at ambient temperature. The degenerate methyl exchange rates were measured via selective inversion-recovery experiments. DFT computations in conjunction with experimentally determined rate constants support a double bond rotation that ...

A versatile synthetic procedure is described to prepare the benzimidazole-fused 1,2,4-thiadiazoles 2a-c via a methanesulfonyl chloride initiated multistep cyclization involving the intramolecular reaction of an in-situ generated carbodiimide with a thiourea unit. The structure of the intricate heterocycle 2a was confirmed by single-crystal X-ray analysis and its mechanism of formation supported...

21  AbstractThis paper concentrates on the FPGA implementation of discrete Fourier transforms (DFT) and inverse discrete Fourier transform (IDFT) based on floating point numbers. Floating point representation of the numbers support much wider range of values and achieve greater range at the expense of precision. Firstly general purpose arithmetic modules addition, subtraction, multiplier and d...

The mechanism of asymmetric amination of diazo-acetate by tert-butyl carbamate catalyzed by dirhodium tetra(trifluoro)acetate and chiral SPINOL-phosphoric acid is examined using DFT (M06 and B3LYP) computations. A cooperative participation of both catalysts is noticed in the stereo-controlling transition state of the reaction.

A Mn(i) tris(2-pyridylmethyl)amine complex fac-[Mn(κ3-tpa) (CO)3]+OTf- carries out electrocatalytic hydrogen evolution from neutral water in acetonitrile. Bulk electrocatalytic studies showed that the catalyst functions with a moderate Faradaic efficiency and turn over frequency. DFT computations support the role of the tpa ligand as a shuttle to transfer of protons to the metal center.

Treatment of 3-hydroxyoxindoles with trichloroacetonitrile (1.3 equiv.) and a catalytic amount of DBU (0.1 equiv.) followed by addition of nucleophiles (1.5 equiv.) and diphenylphosphoric acid (0.2 equiv.) afforded the 3,3-disubstituted oxindoles in good to excellent yields. DFT computations supported the notion that the reaction went through the 1-alkyl-2-oxo-2H-indol-1-ium intermediate.

A comprehensive ab initio analysis of the ultra high temperature ceramics ZrB2 and HfB2 is presented. Density functional theory (DFT) computations were performed for the electronic, mechanical, thermal, and point defect properties of these materials. Lattice constants and elastic constants were determined. Computations of the electronic density of states, band structure, electron localization f...

density functional theory ,(dft) calculations have been performed to investigate the properties ofcarbon decorated (c-decorated) models of boron nitride (bn) nanocones. to this aim, the apex andtip of nanocone have been substituted by the carbon atoms to represent the c-decorated models. theresults indicated that dipole moments and energy gaps could reveal the effects of c-decorations onthe pro...

Exploring the production and application of clean energy has always been core sustainable development. As a technology, electrocatalysis receiving widespread attention. It is crucial to achieve efficient, stable cheap electrocatalysts. However, traditional “trial error” method time-consuming, laborious costly. In recent years, with significant increase in computing power, computations have play...

in this work, we investigated the stability of molybdate-phosphonic acid (mpa) complex by density functionaltheory (dft) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. the methodsare used for calculations are b3lyp and b3pw9 i that have been studied in two series of basis sets: d95nand6-31+g (d,p) for hydrogen and oxygen atoms; lanl2dz for mo and phosphoru...