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AB initio estimation of solvation shifts in the vibrational spectra of gold thiocomplexes

  • Proceedings Of The 13th Seminar On Intermolecular Interactions And Conformations Of Molecules
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Abstract

Equilibrium geometrical configurations and harmonic vibration frequencies are determined by ab initio quantum chemical methods using the relativistic effective potential for gold in AuSH, Au(SH) −2 , Au(SH)(H2S), AuSH·(H2O)m, and Au(SH) −2 ·(H2O)4 molecular systems. Solvation shifts in the vibrational spectra of the gold thiocomplexes are estimated by comparing the data between anhydrous and aqueous complexes.

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Authors
  1. A. V. Nemukhin
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  2. V. V. Togonidze
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  3. V. M. Kovba
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  4. R. Yu. Orlov
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Additional information

M. V. Lomonosov Moscow State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 3, pp. 460–463, May–June, 1998.

This work was supported by RFFR grant No. 95-03-08205.

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Nemukhin, A.V., Togonidze, V.V., Kovba, V.M. et al. AB initio estimation of solvation shifts in the vibrational spectra of gold thiocomplexes. J Struct Chem 39, 372–375 (1998). https://doi.org/10.1007/BF02873644

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  • DOI: https://doi.org/10.1007/BF02873644

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