Title : ( A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin )
Authors: Elham Barani , Mohammad Izadyar ,
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Abstract
In this paper we reported DFT and ONIOM2 calculations of the inclusion complexes formed between the beta-CD and H2O2. The results showed that A model is more favored than B, because activation energy for encapsulation H2O2 of secondary face of -CD (model A) is lower than entrance of primary face -CD (model B). Finally polar solvents reduce the activation barrier of inclusion complex formation.
Keywords
Cyclodextrin; ONIOM; DFT; NBO; Functionalization
@inproceedings{paperid:1043871,
author = {Barani, Elham and Izadyar, Mohammad},
title = {A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin},
booktitle = {17th Iranian Physical Chemistry Conference},
year = {2014},
location = {Tehran, IRAN},
keywords = {Cyclodextrin; ONIOM; DFT; NBO; Functionalization},
}
%0 Conference Proceedings
%T A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin
%A Barani, Elham
%A Izadyar, Mohammad
%J 17th Iranian Physical Chemistry Conference
%D 2014
