Title : ( HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines )
Authors: Mohammad Izadyar , ali mansoori , Mohammad Reza Housaindokht ,
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Abstract
The energy gaps are largely responsible for the chemical and spectroscopic properties of the molecules. LUMO–HOMO energy gap in gaseous phase is accordance to R1>R3>R2. These trend is accordance to experimental activation energies, Ea R1<R3<R2. NBO result reflects the charge transfer between the C–C and N–N group.
Keywords
, Natural Bond Orbital (NBO); Chemical reactivity; Transition State (TS), HOMO- LUMO energy
@inproceedings{paperid:1029511,
author = {Izadyar, Mohammad and Mansoori, Ali and Housaindokht, Mohammad Reza},
title = {HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines},
booktitle = {15th Iranian Physical Chemistry Conference},
year = {2012},
location = {Tehran, IRAN},
keywords = {Natural Bond Orbital (NBO); Chemical reactivity; Transition State (TS); HOMO- LUMO energy},
}
%0 Conference Proceedings
%T HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines
%A Izadyar, Mohammad
%A Mansoori, Ali
%A Housaindokht, Mohammad Reza
%J 15th Iranian Physical Chemistry Conference
%D 2012
