Ab initio calculations of the coordination-induced electronic effects in donor-acceptor complexes

Abstract

The electronic structures of the MCl_n·mSH₂ (M = Sn, Sb, or Ti; n = 4 or 5; m = 1 or 2) complexes are analyzed on basis of ab initio calculations with the use of the HONDO program package. The calculated orbital populations and energy characteristics are compared with the parameters of the photoelectron, X-ray fluorescence, and NQR spectra. The bonding of ligands in the complexes of transition and main-group elements is analyzed. The charge and orbital characteristics of the isolated acceptor molecules are invoked to explain the differences in the stability of the complexes.

Original language	English
Pages (from-to)	601-608
Number of pages	8
Journal	Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
Volume	23
Issue number	9
Publication status	Published - Sep 1997

ASJC Scopus subject areas

Inorganic Chemistry

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title = "Ab initio calculations of the coordination-induced electronic effects in donor-acceptor complexes",

abstract = "The electronic structures of the MCln·mSH2 (M = Sn, Sb, or Ti; n = 4 or 5; m = 1 or 2) complexes are analyzed on basis of ab initio calculations with the use of the HONDO program package. The calculated orbital populations and energy characteristics are compared with the parameters of the photoelectron, X-ray fluorescence, and NQR spectra. The bonding of ligands in the complexes of transition and main-group elements is analyzed. The charge and orbital characteristics of the isolated acceptor molecules are invoked to explain the differences in the stability of the complexes.",

author = "Poleshchuk, {O. Kh} and Dolenko, {G. N.} and Ya Koput and I. Latoshinska",

year = "1997",

month = sep,

language = "English",

volume = "23",

pages = "601--608",

journal = "Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya",

issn = "1070-3284",

publisher = "Maik Nauka-Interperiodica Publishing",

number = "9",

}

TY - JOUR

T1 - Ab initio calculations of the coordination-induced electronic effects in donor-acceptor complexes

AU - Poleshchuk, O. Kh

AU - Dolenko, G. N.

AU - Koput, Ya

AU - Latoshinska, I.

PY - 1997/9

Y1 - 1997/9

N2 - The electronic structures of the MCln·mSH2 (M = Sn, Sb, or Ti; n = 4 or 5; m = 1 or 2) complexes are analyzed on basis of ab initio calculations with the use of the HONDO program package. The calculated orbital populations and energy characteristics are compared with the parameters of the photoelectron, X-ray fluorescence, and NQR spectra. The bonding of ligands in the complexes of transition and main-group elements is analyzed. The charge and orbital characteristics of the isolated acceptor molecules are invoked to explain the differences in the stability of the complexes.

AB - The electronic structures of the MCln·mSH2 (M = Sn, Sb, or Ti; n = 4 or 5; m = 1 or 2) complexes are analyzed on basis of ab initio calculations with the use of the HONDO program package. The calculated orbital populations and energy characteristics are compared with the parameters of the photoelectron, X-ray fluorescence, and NQR spectra. The bonding of ligands in the complexes of transition and main-group elements is analyzed. The charge and orbital characteristics of the isolated acceptor molecules are invoked to explain the differences in the stability of the complexes.

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VL - 23

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EP - 608

JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

SN - 1070-3284

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