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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Abstract
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: Donor, acceptor
@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},
}
%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
