Quantum-Chemical Study the Nature of Coordination Bond in SiCl4←N(CH3)3 Complex
Modern Chemistry
Volume 4, Issue 6, December 2016, Pages: 67-72
Received: Sep. 27, 2016; Accepted: Oct. 20, 2016; Published: Jan. 18, 2017
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Valentin Petrovich Feshin, Institute of Technical Chemistry, Ural Branch of the Russian Academy of Sciences, Perm, Russian Federation
Elena Valentinovna Feshina, Institute of Technical Chemistry, Ural Branch of the Russian Academy of Sciences, Perm, Russian Federation
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Quantum-chemical calculations were performed for the system SiCl4←N(CH3)3 using the MP2/6-31+G(d) level with total optimization of its geometry and at different fixed Si…N distances (from 1.9 to 4.5 Å). The coordination bond in the complex is a result of participation ofdifferent AO’s of N and Si atoms (along with orbitals of other atoms of the molecule) in the formation of a series of MO’s, the number of which increases on convergence of coordination centers. This coordination bond is of the same nature as covalent bond is. Formation of such bond results in variations in partial charges of atoms and in populations of their orbitals.
Nature of Coordination Bond, SiCl4←N(CH3)3 Complex, AbInitio Calculations, MP2/6-31G(d) Level, Nuclear Quadrupoleresonance, Molecular Orbitals
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Valentin Petrovich Feshin, Elena Valentinovna Feshina, Quantum-Chemical Study the Nature of Coordination Bond in SiCl4←N(CH3)3 Complex, Modern Chemistry. Vol. 4, No. 6, 2016, pp. 67-72. doi: 10.11648/j.mc.20160406.13
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