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

Title : ( NBO Analysis for the Encapsulation of H2O2 in Functionalized B -Cyclodextrin by Density Functional Theory )

Authors: Elham Barani , Mohammad Izadyar ,

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NBO analysis reveals that the inclusion of H2O2 with beta-CD is stabilized by Van Der Waals interactions. In addition, NBO analysis gives that mutual interactions between donor and acceptor orbital of each H2O2 and -CD plays an important role to the stabilization of such complex.

Keywords

Cyclodextrin; Natural bond orbital; Interaction energy:
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@inproceedings{paperid:1043872,
author = {Barani, Elham and Izadyar, Mohammad},
title = {NBO Analysis for the Encapsulation of H2O2 in Functionalized B -Cyclodextrin by Density Functional Theory},
booktitle = {17th Iranian Physical Chemistry Conference},
year = {2014},
location = {Tehran, IRAN},
keywords = {Cyclodextrin; Natural bond orbital; Interaction energy: Donor-acceptor},
}

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%0 Conference Proceedings
%T NBO Analysis for the Encapsulation of H2O2 in Functionalized B -Cyclodextrin by Density Functional Theory
%A Barani, Elham
%A Izadyar, Mohammad
%J 17th Iranian Physical Chemistry Conference
%D 2014

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