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Vaporization of Molecular Coordination Organotitanium Compounds: Development of the Structure-Thermochemical Approach with Programmed Use of the Cambridge Structural Database

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Abstract

The structure-thermochemical approach to analysis and prediction of vaporization parameters of volatile organometallic compounds was modified and software-implemented on the basis of the concept of Voronoi–Dirichlet molecular polyhedra. The TOPOS program package was employed to analyze the intermolecular contacts and to calculate the vaporization enthalpies for 570 organotitanium molecular complexes selected from the Cambridge Structural Database. In the case of titanium hydrocarbon complexes, the results of semiempirical calculation are in satisfactory agreement with experimental data. In other cases, the quantitative thermochemical parameters obtained allow one to estimate the unknown cooperative contributions for various functional groups.

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Authors and Affiliations

  1. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, 119991, Russia

    V. G. Sevastyanov, D. V. Sevastyanov & N. T. Kuznetsov

  2. Samara State University, Samara, Russia

    E. V. Peresypkina & V. A. Blatov

Authors
  1. V. G. Sevastyanov
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  2. D. V. Sevastyanov
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  3. E. V. Peresypkina
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  4. V. A. Blatov
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  5. N. T. Kuznetsov
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Sevastyanov, V.G., Sevastyanov, D.V., Peresypkina, E.V. et al. Vaporization of Molecular Coordination Organotitanium Compounds: Development of the Structure-Thermochemical Approach with Programmed Use of the Cambridge Structural Database. Russian Journal of Coordination Chemistry 30, 679–684 (2004). https://doi.org/10.1023/B:RUCO.0000043890.58352.1f

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  • DOI: https://doi.org/10.1023/B:RUCO.0000043890.58352.1f

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