15th Iranian Physical Chemistry Conference , 2012-09-03

Title : ( Kinetic Isotope Effects Investigation on the Mechanism of Nitrogen Extrusion from 3-Methyl-1-Pyrazoline )

Authors: Mohammad Izadyar , ali mansoori , Mohammad Reza Housaindokht ,

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We have been examined two paths for the reaction, including the molecular and the radical mechanisms. The molecular mechanism consists of two cyclic transition states, the six-centered cyclic TS and the four-centered cyclic TS. Values of the secondary kinetic isotope effect per α-deuterium on C3 for radical mechanism at the B3LYP, B3PW91, PBEPBE and MP2 are 1.21, 1.22, 1.24 and 1.20, respectively.

Keywords

, Mechanism; Computational; 3, Methyl, 1, pyrazoline; Transition State;
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@inproceedings{paperid:1029510,
author = {Izadyar, Mohammad and Mansoori, Ali and Housaindokht, Mohammad Reza},
title = {Kinetic Isotope Effects Investigation on the Mechanism of Nitrogen Extrusion from 3-Methyl-1-Pyrazoline},
booktitle = {15th Iranian Physical Chemistry Conference},
year = {2012},
location = {Tehran, IRAN},
keywords = {Mechanism; Computational; 3-Methyl-1-pyrazoline; Transition State; DFT},
}

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%0 Conference Proceedings
%T Kinetic Isotope Effects Investigation on the Mechanism of Nitrogen Extrusion from 3-Methyl-1-Pyrazoline
%A Izadyar, Mohammad
%A Mansoori, Ali
%A Housaindokht, Mohammad Reza
%J 15th Iranian Physical Chemistry Conference
%D 2012

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