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Quantum-mechanical calculations of the structure and vibrational spectra of CH3−n ClnSiF3 (n = 0–3) substituted methylsilanes

  • Structure of Matter and Quantum Chemistry
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Abstract

Quantum-mechanical calculations of the optimized structures, barriers to internal rotation about the Si-C bond, harmonic force fields, and vibrational frequencies of CCH3SiF3, CH2ClSiF3, CHCl2SiF3, and CCl3SiF3 were performed using the Hartree-Fock approximation and density functional theory at the MP2/6-31G*, B3LYP/6-31G*, B3LYP/6-311++G**, B3LYP/aug-cc-pVDZ, and B3LYP/aug-cc-pVTZ levels. A new interpretation of the infrared absorption and Raman spectra of the compounds was suggested on the basis of the theoretical results

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Authors and Affiliations

  1. Faculty of Chemistry, Moscow State University, Leninskie gory, Moscow, 119992, Russia

    S. V. Sin’ko, G. M. Kuramshina & Yu. A. Pentin

Authors
  1. S. V. Sin’ko
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  2. G. M. Kuramshina
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  3. Yu. A. Pentin
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Additional information

Original Russian Text © S.V. Sin’ko, G.M. Kuramshina, Yu.A. Pentin, 2007, published in Zhurnal Fizicheskoi Khimii, 2007, Vol. 81, No. 6, pp. 1051–1057.

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Sin’ko, S.V., Kuramshina, G.M. & Pentin, Y.A. Quantum-mechanical calculations of the structure and vibrational spectra of CH3−n ClnSiF3 (n = 0–3) substituted methylsilanes. Russ. J. Phys. Chem. 81, 917–923 (2007). https://doi.org/10.1134/S0036024407060143

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  • DOI: https://doi.org/10.1134/S0036024407060143

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