Computational study of osmabenzyne: The solvent effects on the structure and spectroscopic properties (IR, NMR)

Resumo

In this article, the structural, electronic, and spectroscopic properties of osmabenzyne Os{≡CC(SiH₃)=C(CH₃)C(SiH₃)=CH}Cl₂(PH₃)₂ are explored in the gas phase and five solvents. The effects of solvents on the structural parameters, frontier orbital energies, and spectroscopic parameters of the complex are elucidated using the polarizable continuum model. The wavenumbers of selected IR-active vibrations in different solvents are obtained and correlated with the Kirkwood–Bauer–Magat equation. In addition, thermodynamic parameters of solvation are calculated for the complex. ¹H and ¹³C NMR chemical shifts are estimated using the gauge-invariant atomic orbital method.