Title : ( A THEORETICAL OVERVIEW ON THE RATE OF DIMERIZATION OF CYCLOPENTADIENE )
Authors: Aliyeh Mehranfar , Mohammad Izadyar , Mohammad Khavani Sariani ,
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Abstract
The molecular geometry and normal mode vibrational frequencies and natural bond orbital analysis on the dimerization of cyclopentadiene were evaluated by density functional theory. The solvent effect on the reaction path has been considered via the conductor-like polarizable continuum model. Our results showed that 1-butanol is a better solvent among the studied alcohols because of the longest length of the carbon chain. Natural bond orbital analysis confirmed an effective electron transfer from the reactant to the dimer.
Keywords
, Cyclopentadiene, Dimerization, 1-butanol, Electron transfer
@inproceedings{paperid:1058698,
author = {Mehranfar, Aliyeh and Izadyar, Mohammad and Khavani Sariani, Mohammad},
title = {A THEORETICAL OVERVIEW ON THE RATE OF DIMERIZATION OF CYCLOPENTADIENE},
booktitle = {19th Iranian Physical Chemistry Conference},
year = {2016},
location = {Rasht, IRAN},
keywords = {Cyclopentadiene; Dimerization; 1-butanol; Electron transfer},
}
%0 Conference Proceedings
%T A THEORETICAL OVERVIEW ON THE RATE OF DIMERIZATION OF CYCLOPENTADIENE
%A Mehranfar, Aliyeh
%A Izadyar, Mohammad
%A Khavani Sariani, Mohammad
%J 19th Iranian Physical Chemistry Conference
%D 2016
