The geometries and the energies of the reactants, transition state, and products for the gas phase reaction: Cl + CH3Br = ClCH3 + Br, were obtained from abinitio calculations using a closed shell SCF method with a MINI basis set developed by Huzinaga etal. The energy changes predicted ...
SN2 reactions in the gas phase. Transition states for the reaction: Cl\\u00a0+\\u00a0RBr\\u00a0=\\u00a0ClR\\u00a0+\\u00a0Br, where R\\u00a0=\\u00a0CH3, C2H... Hirao,Kimihiko,Kebarle,... - 《Canadian Journal of Chemistry》...
transition stateThe title compound Et2SnCl2 · H2O was prepared and characterized by IR-spectroscopy and single crystal X-ray diffraction, showing the typical trigonal bipyramidal structure of a SN2 transition state with the water molecule in an axial position....
Variational transition state theory for the CI-+CH3Cl SN2 exchange reaction in water.Variational transition state theory (VTST) is applied for the first time to a realistic simulation of a reaction in a liquid. Rate information is obtained from Monte Carlo thermal classical centroid averages of ...
Two sets of coin cells were cycled with one set ending at full discharge state (0.01 V) and the other at full charge state (3.0 V). The electrodes were extracted from the coin cell in the Ar-filled glove box, soaked overnight with acetonitrile and washed with ethanol several times...
The solvolyses of t-butyl chloride, benzyl chloride, and p-chlorobenzyl chloride represented a gradation of reaction type between SN1 and SN2 and the transition state partial molal volume behavior was found to be distinctly different in each case and in agreement with the mechanistic classification...
for the overall reaction indicates a large increase in negative effective charge on the leaving oxygen in the transition state of the rate-limiting step. ... NA Suttle,A Williams - 《Journal of the Chemical Society Perkin Transactions》 被引量: 17发表: 1983年 ...
We have performed semiempirical AM1 molecular-orbital calculations for SN2 displacements on α-substituted alkyl substrates and for general acid-catalysed hydride reduction of a carbonyl group which demonstrate transition-state structural variations in accord with the predictions of these diagrams. We ...
Trajectory Studies of SN2 Nucleophilic Substitution. 8. Central Barrier Dynamics for Gas Phase Cl- + CH3Cl The dynamics of the Cl-−CH3Cl complex is non-RRKM and transition state theory (TST) is predicted to be an inaccurate model for calculating the Cl-... L Sun,WL Hase,K Song - 《...
Kinetic isotope effects (KIE) were determined for the reactions of 2-phenylethyl and 1-methyl-2-phenylethyl benzenesulphonates with deuterated aniline nucleophiles in acetonitrile at 65.0 掳C. The results are in good agreement with the transition state (TS) structures proposed based on the sign ...