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

ROSANA M. ROMANO; CARLOS O. DELLA VÉDOVA

JOURNAL OF MOLECULAR STRUCTURE

Año: 1999 vol. 477 p. 159 - 173

0022-2860

Vibrational spectra of bis(sulfinylamino)selane, Se(NSO)2, together with the evaluation of its pre-resonance Raman effect, demonstrate that the C2v point group does not change upon electronic excitation. Computational chemistry results agree with the2, together with the evaluation of its pre-resonance Raman effect, demonstrate that the C2v point group does not change upon electronic excitation. Computational chemistry results agree with the2v 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–NySyO 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 6-311G* 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.configuration of the molecule reported by X-ray analysis and that of R–NySyO 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 6-311G* 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.1G* 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.