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South African Journal of Chemistry

On-line version ISSN 1996-840X
Print version ISSN 0379-4350

S.Afr.j.chem. (Online) vol.62  Durban  2009

 

RESEARCH ARTICLE

 

Ab initio molecular orbital studies of the vibrational spectra of some van der Waals complexes: Part 4. Complexes of sulphur dioxide with carbon dioxide, carbonyl sulphide, carbon disulphide and nitrous oxide

 

 

Manomayi Venayagamoorthy; T. Anthony Ford

Centre for Theoretical and Computational Chemistry, School of Chemistry, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, Durban 4000, South Africa

 

 


ABSTRACT

The binary complexes formed between sulphur dioxide, as electron donor, and the series carbon dioxide, carbonyl sulphide and carbon disulphide, as electron acceptors, have been studied by means of ab initio molecular orbital theory. The optimized structures, the interaction energies and the vibrational spectra have been determined, and the effect of successive substitution of sulphur for oxygen atoms in the electron acceptor molecules has been established. Nitrous oxide, which is isoelectronic with carbon dioxide, has also been included among the electron acceptors, but the properties of the complex formed between sulphur dioxide and nitrous oxide are substantially different from those of the other three complexes.

Keywords: Ab initio calculations, molecular complexes, sulphur dioxide, carbon dioxide, carbonyl sulphide, carbon disulphide, nitrous oxide, molecular structures, interaction energies, vibrational spectra.


 

 

Full text available only in PDF format.

 

Acknowledgements

This material is based on work supported by the South African National Research Foundation under Grant Number 2053648. Any opinion, findings and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Research Foundation. The authors also acknowledge the financial assistance of the University of KwaZulu-Natal Research Fund, through its support of the Centre for Theoretical and Computational Chemistry, and the invaluable technical assistance of Mr Kishore Singh.

 

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Received 7 January 2009
Revised 22 May 2009
Accepted 2 September 2009

 

 

Deceased 15 September 2003.
* To whom correspondence should be addressed. E-mail: ford@ukzn.ac.za.

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