17th Iranian Physical Chemistry Conference , 2014-10-21

Title : ( NBO and Spin Density Analysis of o-Phenylenediamine and p-Phenylenediamine as Radical Scavengers )

Authors: ramesh kheirabadi , Mohammad Izadyar ,

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In this article, the N–H BDE and the IP have been computed both in the gas phase and in solution. In addition, the electronic features such as HOMO orbital distribution and spin density of neutral and radical species have also been presented. As far as the HAT mechanism is concerned, the stability of radicals is enhanced by the possibility that they establish intramolecular H bonds between the radical nitrogen. Solution- and gas-phase BDE values follow o-phenylenediamine > p-phenylenediamine. We notice that para position is more active than ortho position. The dominant antioxidant mechanism of the diaminobenzene should correspond to the HAT.

Keywords

Radical; Mechanism; Bond dissociation energy; Spin density;
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@inproceedings{paperid:1043890,
author = {Kheirabadi, Ramesh and Izadyar, Mohammad},
title = {NBO and Spin Density Analysis of o-Phenylenediamine and p-Phenylenediamine as Radical Scavengers},
booktitle = {17th Iranian Physical Chemistry Conference},
year = {2014},
location = {Tehran, IRAN},
keywords = {Radical; Mechanism; Bond dissociation energy; Spin density; Homo-Lumo},
}

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%0 Conference Proceedings
%T NBO and Spin Density Analysis of o-Phenylenediamine and p-Phenylenediamine as Radical Scavengers
%A Kheirabadi, Ramesh
%A Izadyar, Mohammad
%J 17th Iranian Physical Chemistry Conference
%D 2014

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