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

 

 

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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.

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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.

 

References

1 M. Venayagamoorthy and T.A. Ford, J. Mol. Structure, 2001, 565-566, 399-409.         [ Links ]

2 M. Venayagamoorthy and T.A. Ford, J. Mol. Structure (Theochem), 2005, 717, 111-119.         [ Links ]

3 M. Venayagamoorthy and T.A. Ford, J. Mol. Structure, 2003, 651-653, 223-229.         [ Links ]

4 J.A. Altmann and T.A. Ford, J. Mol. Structure (Theochem), 2007, 818, 85-92.         [ Links ]

5 J.A. Altmann and T.A. Ford, unpublished results.         [ Links ]

6 L. Sun, I.I. Ioannou and R.L. Kuczkowski, Mol. Phys, 1996, 88, 255-268.         [ Links ]

7 S.A. Peebles, L.H. Sun, I.I. Ioannou and R.L. Kuczkowski, J. Mol. Structure, 1999, 485-486, 211-223.         [ Links ]

8 S.A. Peebles, L. Sun and R.L. Kuczkowski, J. Chem. Phys., 1999, 110, 6804-6811.         [ Links ]

9 R.A. Peebles and R.L. Kuczkowski, J. Phys. Chem. A, 2000, 104, 4968-4975.         [ Links ]

10 H. Valdés and J.A. Sordo, J. Phys. Chem. A, 2004, 108, 2062-2071.         [ Links ]

11 M.J. Frisch, G.W Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussi-an-98, Rev. A.7, Gaussian, Inc., Pittsburgh, PA, USA, 1998.         [ Links ]

12 C. Moller and M.S. Plesset, Phys. Rev., 1934, 46, 618-622.         [ Links ]

13 R. Krishnan, J.S. Binkley, R. Seeger andJ.A. Pople, J. Chem. Phys., 1980, 72, 650-654.         [ Links ]

14 T. Clark, J. Chandrasekhar, G.W. Spitznagel and P. von R. Schleyer, J. Comput. Chem., 1983, 4, 294-301.         [ Links ]

15 B. Liu and A.D. McLean, J. Chem. Phys., 1973, 59, 4557-4558.         [ Links ]

16 S.F. Boys and F. Bernardi, Mol. Phys., 1970, 19, 553-556.         [ Links ]

17 A.E. Reed, L. A. Curtiss and F. Weinhold, Chem. Rev., 1988, 88, 899-926.         [ Links ]

18 J.S. Winn, Physical Chemistry, Harper Collins College Publishers, New York, 1995, p. 563.         [ Links ]

19 J.N. Watson, I.E. Craven and G.L.D. Ritchie, Chem. Phys. Letters, 1997, 274, 1-6.         [ Links ]

20 D.R. Lide (Editor-in-Chief), Handbook of Chemistry and Physics, 73rd edn., CRC Press, Boca Raton, FL, 1992-1993, (a) pp. 10-218 to 10-220, (b) p. 10-183, (c) p. 10-200.         [ Links ]

21 R.G. Pearson, Inorg. Chem., 1988, 27, 734-740.         [ Links ]

22 R.N. Compton, P.W. Reinhardt and C.D. Cooper, J. Chem. Phys., 1975, 63, 3821-3827.         [ Links ]

23 T.A. Ford, Molecular Complexes: Perturbations of Vibrational Spectra, in Encyclopaedia of Computational Chemistry (online edition), (P. von R. Schleyer, H.F. Schaefer III, P.R. Scheiner, W.L. Jorgensen, W. Thiel and R.C. Glen, eds.), John Wiley and Sons, Chichester, UK, Article online posting date: 15 June 2004. DOI: 10.1002/0470845015.cu0033.         [ Links ]

 

 

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.