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

Title : ( A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin )

Authors: Elham Barani , Mohammad Izadyar ,

Access to full-text not allowed by authors

Citation: BibTeX | EndNote

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;
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@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},
}

[Download]

%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

[Download]