Bis(sulfinylamino)selane, Se(NSO) 2: between S(NSO) 2 and Te(NSO) 2 in theoretical and spectroscopical considerations

Vibrational spectra of bis(sulfinylamino)selane, Se(NSO) 2, together with the evaluation of its pre-resonance Raman effect, demonstrate that the C 2v point group does not change upon electronic excitation. Computational chemistry results agree with the Z configuration of the molecule reported by X-r...

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Bibliographic Details
Published in:Journal of molecular structure 1999-03, Vol.477 (1), p.159-173
Main Authors: Romano, R.M, Della Védova, C.O
Format: Article
Language:English
Subjects:
Bis(sulfinylamino)selane
Computational chemistry
Excited states
Resonance Raman effect
Time-dependent theory
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Summary:Vibrational spectra of bis(sulfinylamino)selane, Se(NSO) 2, together with the evaluation of its pre-resonance Raman effect, demonstrate that the C 2v point group does not change upon electronic excitation. Computational chemistry results agree with the Z configuration of the molecule reported by X-ray analysis and that of R–NSO compounds investigated so far. Treatments using relativistic effects at the Se atom give comparable results to those obtained using ab initio (HF and MP2 levels of approximation) and density functional theory calculations employing a 6-31+G* basis set. Excited state geometry calculations are performed using the time-dependent theory of spectroscopy. Three dimensionless displacements calculated with this model fit not only the experimental Raman excitation profiles, but the behaviour of two further overtone and combination modes.
ISSN:0022-2860
1872-8014
DOI:10.1016/S0022-2860(98)00601-2