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

Title : ( Natural Bond Orbital Analysis of Sulfur Dioxide Adsorption on the Single- Walled Carbon Nanotube )

Authors: samira peymani , Mohammad Izadyar ,
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Abstract

Natural bond orbital analysis of sulfur dioxide adsorption on the Single-Walled Carbon Nano Tube (SWCNT) has been performed. This analysis determines the interaction extent of donor- acceptor in adsorption process using the second order perturbation stabilization energies E(2) (kcal mol- 1). For the transition state, the E(2) values of Lp S107 to sigma*C28 – S107, Lp O108 to sigma*C28 – S107, LpO109 to sigma* C28 – S107, Lp O109 to sigma*C28 – S107 are 12.7, 54.3, 32.9 and 15.55 kcal mol-1, respectively. These indicate the resonance effect of nanotube rings and SO2 molecule at the TS.

Keywords

, Donor, Acceptor; Perturbation energy; Stabilization; Transition state; Resonance effect
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@inproceedings{paperid:1043882,
author = {Peymani, Samira and Izadyar, Mohammad},
title = {Natural Bond Orbital Analysis of Sulfur Dioxide Adsorption on the Single- Walled Carbon Nanotube},
booktitle = {17th Iranian Physical Chemistry Conference},
year = {2014},
location = {Tehran, IRAN},
keywords = {Donor-Acceptor; Perturbation energy; Stabilization; Transition state; Resonance effect},
}

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%0 Conference Proceedings
%T Natural Bond Orbital Analysis of Sulfur Dioxide Adsorption on the Single- Walled Carbon Nanotube
%A Peymani, Samira
%A Izadyar, Mohammad
%J 17th Iranian Physical Chemistry Conference
%D 2014

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