In this theoretical research, the mechanism of the C2H + C2H2 reaction is studied by high-level quantum-chemical methods and kinetics of the reaction is investigated by statistical rate theories. High-level electronic structure calculation methods including M06-2X, CCSD(T), CBS-Q and G4 methods are employed to explore the doublet potential energy surface of the reaction and compute the molecula...

Carbazole is one of the typical heterocyclic aromatic compounds (NSO-HETs) observed in polluted urban atmosphere, which has become a serious environmental concern. The most important atmospheric loss process carbazole reaction with OH radical. present work investigated mechanism OH-initiated oxidation degradation by using density functional theory (DFT) calculations at M06-2X/6-311++G(3df,2p)//...

In a previous work, the ability of gold-carbonyl bond dissociation energies (BDEs) to describe ligand effects in gold(I) complexes was probed using collision-induced measurements. Despite large experimental error technique, results agreed with theoretical description these effects. We propose here another approach evaluate BDEs [LAu-CO]+ complexes, by Blackbody Infrared Radiative Dissociation (...

Pentanol is one of the promising "next generation" alcohol fuels with high energy density and low hygroscopicity. In the present work, dominant reaction channels of thermal decomposition of three isomers of pentanol: 1-pentanol, 2-methyl-1-butanol, and 3-methyl-1-butanol were investigated by CBS-QB3 calculations. Subsequently, the temperature- and pressure-dependent rate constants for these cha...

CF₃CBrCH₂ (2-bromo-3,3,3-trifluoropropene, 2-BTP) is a potential replacement for CF₃Br; however, it shows conflicted inhibition and enhancement behaviors under different combustion conditions. To better understand the combustion chemistry of 2-BTP, a theoretical study has been performed on its reactions with OH and H radicals. Potential energy surfaces were exhaustively explored by using B3LYP/...