Quantum-Chemical Study of Adducts of Silicon Halides with Nitrogen-containing Donors: IV. Adducts with Pyridine |
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Authors: | Timoshkin A. Yu. Sevast'yanova T. N. Davydova E. I. Suvorov A. V. Schaefer H. F. |
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Affiliation: | (1) St. Petersburg State University, St. Petersburg, Russia;(2) Center for Computational Quantum Chemistry, University Of Georgia, USA |
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Abstract: | The structural and thermodynamic characteristics of SiX4·Py and SiX4·2Py adducts (X = H, F, Cl, Br) were calculated by ab initio and DFT methods (RHF and B3LYP). The resulting data were used to estimate for the first time the enthalpies of sublimation of trans-SiX4·2Py complexes. The distortion energies of the donor and acceptor fragments and the energies of the Si-N bonds in the 1:1 and 1:2 halide complexes were calculated. The high distortion energy makes thermodynamically unfavorable equatorial monopyridine adducts with Si-N bond energies of 150-200 kJ/mol. In trans 1:2 complexes, pyridine acts as a weaker donor than ammonia with respect to silicon tetrahalides. |
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