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

Title : ( A Theoretical Study on the Structure–Radical Scavenging Activity of 2-Amino Phenol and 3-Amino Phenol )

Authors: ramesh kheirabadi , Mohammad Izadyar ,

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In this article, we have applied a DFT method employing the M06-2X functional to the study 2-aminophenol and 3-aminophenol. The O–H BDE and the IP have been computed both in the gas phase and in solution. On the basis of our investigation, we can outline the following conclusions: as far as the HAT mechanism is concerned. BDE values are within a range of 73.26 for 2–aminophenol and 83.16 kcal mol-1 for 3-aminophenpl in the gas phase, whereas solutions show an decrease in the values of around 2 kcal mol-1. We notice that ortho position is more active than para position which is BDE0 is lower. The results reveal that the trend for calculated IP values is different from that of BDE values and the dominant antioxidant mechanism of the aminophenols should correspond to the HAT.

Keywords

DFT method; Ionization potential; Mechanism; Bond dissociation energy;
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@inproceedings{paperid:1043891,
author = {Kheirabadi, Ramesh and Izadyar, Mohammad},
title = {A Theoretical Study on the Structure–Radical Scavenging Activity of 2-Amino Phenol and 3-Amino Phenol},
booktitle = {17th Iranian Physical Chemistry Conference},
year = {2014},
location = {Tehran, IRAN},
keywords = {DFT method; Ionization potential; Mechanism; Bond dissociation energy; Antioxidant},
}

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%0 Conference Proceedings
%T A Theoretical Study on the Structure–Radical Scavenging Activity of 2-Amino Phenol and 3-Amino Phenol
%A Kheirabadi, Ramesh
%A Izadyar, Mohammad
%J 17th Iranian Physical Chemistry Conference
%D 2014

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