STUDY OF THE COORDINATION EFFECTS FOR SnCl4, SbCl5 AND TiCl4 COMPLEXES ON THE BASE OF AB INITIO CALCULATIONS

Kalinina E. L., Shanina Yu. A., Poleshchuk Oleg Khemovich

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In this paper ab initio HONDO calculations of SnCI4, SbCI5 and TiCI4 with H2S complexes have been per¬formed. All 35CI-NQR frequencies for above-men¬tioned nv-complexes are obtained by ab initio calcula¬tions. It was shown that ab initio calculations might be useful for the appropriate interpretation of experimen¬tal NQR frequencies. The optimized geometry of the complexes has been used to calculate the quadruple coupling constants, the ionization potentials, the MO composition and the orbit¬al energies for each of the compounds investigated. Our calculations have been pointed out that TiCI4, SnCI4 and SbCI5 complexes are somewhat stabilized. The most stable complex is SbCI5 that is in a good agreement with the experimental data. The stability of the complexes depends both on the stabilization of the occupied donor molecular levels and the vacant ac¬ceptor and donor levels.

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Issue: 2, 2002

Series of issue: Science

Rubric: Academic Articles: Chemistry, Physics, Mathematics, Technology

Pages: 10 — 17

Downloads: 864