CONG HOU State Key Laboratory of Theoretical and Computational ChemistryCHENG-GANG CITONG-YIN JINYONG-XIA WANGJING-YAO LIUMWorld Scientific Publishing CompanyJournal of Theoretical and Computational ChemistryHou C, Ci CG, Jin TY, Wang YX, Liu JY (2011) Mechanism and kinetics of the CH 3 CH 2...
CH3CFCH2O(3PMechanismRate constantsThe triplet potential energy surface of the O( 3 P)+CH 3 CFCH 2 reaction has been investigated at the BMC-CCSD//MP2/6-311++G(d,p) level. Multichannel RRKM theory and transition state theory are employed to calculate the rate constants over a wide ...
Atmospheric Chemistry of CF 2 BrH: Kinetics and Mechanism of Reaction with F and Cl Atoms and Fate of CF 2 BrO Radicals A pulse radiolysis technique was used to investigate the kinetics and products of the reaction of CF2BrH with fluorine atoms at 296 K. This reaction forms ... M Bilde...
(d,p)水平上精确计算了各反应物种的能量.结果表明:CH3CH2F与O(3P)反应共存在4类反应9个反应通道,分别为抽提氢反应,消氢反应,碳碳键断裂反应和消氟化氢反应,抽提氢反应为主反应通道.%Ab initio calculation MP2(full)/6-311G(d,p) is employed to study the reaction mechanism of ...
3 The mechanism of the activation by the chromium complexes is under investigation, as are the effects of the materials on diabetic animal models.Obviously, numerous modifications and variations of the present invention are possible in light of the above teachings. It is therefore to be understood...
HOCH2CH3, CF3C(O?)HOCF2CHF2 and CH3C(O?)HOCF3 alkoxy radicals and NO2. This work provides deep insight into the night migration and transformation mechanism of the three ethers.Ming-Yi Li aFeng-Yang Bai bXiu-Mei Pan aJournal of Molecular Graphics and Modelling...
A concerted mechanism involving a platinum to mercury donor bond intermediate is proposed. The reaction of the complex [Pd{CH2C6H4P(o-tolyl)2-κC,P}(S2CNMe2)] (B) with Hg(O2CR)2 (R = CH3, CF3) in a 1:1 molar ratio leads to the corresponding binuclear complexes [Pd(S2CNMe2){...
Reaction mechanismThe hydrogen-abstraction reaction of CF3C(O)OCH2CH3 + OH has been studied theoretically by a dual-level direct dynamics method. For the two stable conformers (I, II) of CF3C(O)OCH2CH3, three distinct transition states are identified for the reaction of conformer I (Cs ...
ChemInform Abstract: The Mechanism of Ethylene Elimination from the Oxonium Ions CH3CH2CH=O+ CH2CH3 and (CH3)2C=O+CH2CH3.doi:10.1002/chin.199243052mass spectra (organic substancesintermediates (and their reactionsChemInform is a weekly Abstracting Service, delivering concise information at a glance ...
Atmospheric Chemistry of CH3CH2OCH3: Kinetics and Mechanism of Reactions with Cl Atoms and OH RadicalsThe atmospheric chemistry of methyl ethyl ether, CH3CH2OCH3, was examined using FT-IR/relative-rate methods. Hydroxyl radical and chlorine atom rate coefficients of k(CH3CH2OCH3+OH) = (7.53 ...