Title : ( Ab initio Calculations on Allyl sulfide Eimination Reaction )
Authors: M. R. Gholami , Mohammad Izadyar ,
Full TextAbstract
The elimination reaction of allyl sulfide has been studied in the gas phase. Theoretical calculations at the B3LYP level of the theory using the 6-31G* basis set show that the reaction proceeds through a concerted mechanism. Computed activation parameters are in good agreement with our experimental data.
Keywords
, Ab initio, Allyl Sulfide, Elimination Reaction, DFT calculation, Gas phase, Concerted, Kinetics, Mechanism
@inproceedings{paperid:1017754,
author = {M. R. Gholami and Izadyar, Mohammad},
title = {Ab initio Calculations on Allyl sulfide Eimination Reaction},
booktitle = {6th Iranian Physical Chemistry Seminar},
year = {2002},
location = {Urmia, IRAN},
keywords = {Ab initio; Allyl Sulfide; Elimination Reaction; DFT calculation; Gas phase; Concerted; Kinetics; Mechanism},
}
%0 Conference Proceedings
%T Ab initio Calculations on Allyl sulfide Eimination Reaction
%A M. R. Gholami
%A Izadyar, Mohammad
%J 6th Iranian Physical Chemistry Seminar
%D 2002
