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.
| 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 |
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ASJC Scopus subject areas
- Inorganic Chemistry
Cite this
Ab initio calculations of the coordination-induced electronic effects in donor-acceptor complexes. / Poleshchuk, O. Kh; Dolenko, G. N.; Koput, Ya; Latoshinska, I.
In: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, Vol. 23, No. 9, 09.1997, p. 601-608.Research output: Contribution to journal › Article
}
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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UR - http://www.scopus.com/inward/citedby.url?scp=27644537518&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:27644537518
VL - 23
SP - 601
EP - 608
JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
SN - 1070-3284
IS - 9
ER -