A study of electronic structure of SbCl5.L and SnCl4.L2 complexes by the PM3 method期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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A study of electronic structure of SbCl₅.L and SnCl₄.L₂ complexes by the PM3 method

Authors:	OKh Poleshchuk J Koput JN Latosińska B Nogaj

Institution:	^a Department of Chemistry, Tomsk Pedagogical University, pr. Komsomolski 75, 634041, Tomsk, Russia ^b Department of Chemistry Adam Mickiewicz University, Grunwaldzka 6, 60-780, Poznań, Poland ^c Institute of Physics, Adam Mickiewicz University, Umultowska 85, 61-614, Poznań, Poland

Abstract:	Electronic structures of SbCl₅.L and SnCl₄.L₂ complexes were studied by the semiempirical PM3 method. The results were compared with the data from ³⁵Cl NQR and ¹²¹Sb NQR studies and Mössbauer spectra. A good correlation was obtained between the calculated and experimental values of quadrupole coupling constants. The calculated energies of the donor-acceptor bond formation were compared with the degree of electron density transfer. The derived correlation dependences between the above two parameters suggest different properties for cis and trans complexes.

Keywords:	Mössbauer spectroscopy Nuclear quadrupole resonance spectroscopy PM3 calculation
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