NDLI: Structure and energetical properties of metal pivalate chelates M(piv)$_{3}$ (M = Al, Ga, In, Tl) by DFT calculations

Content Provider	Springer Nature Link
Author	Pimev, O. A. Zhabav, Yu. A. Pogonin, A. E. Blomeyer, S. Puchkov, B. V.
Copyright Year	2015
Abstract	Structure-related DFT calculations for IIIA metal tripivalates [M(piv)$_{3}$] (M = Al, Ga, In, Tl) were performed. On the potential energy hypersurface (PES) for the Al, Ga, In, and Tl complexes, only a molecular structure of C $_{3}$ symmetry based on a distortion of an antiprismatic MO$_{6}$ coordination polyhedron is found as a minimum. The geometry of C $_{3v}$ symmetry corresponds to the first-order saddle points on the PES. The analysis of internal rotation of the tert-butyl groups and plane chelate ring in pivalate molecules was performed also. The structural flexibility within the coordination polyhedron MO$_{6}$ was found to increase along the series Al → Ga → In → Tl. According to the analyses of the electron density distribution (NBO and QTAIM), the central atom M has no appreciable effect on the geometry of the peripheral tert-butyl groups, so that the most significant differences occur in the coordination polyhedron MO$_{6}$. The lengthening of the M–O bond and decreasing of the binding energy are correlated with the ionic radius of the metal atom M. This fact proves the ionic binding nature of the title molecules. Appropriate assignment of vibrational modes was carried out by usage of the potential energy distribution analysis among internal coordinates.
Starting Page	1443
Ending Page	1450
Page Count	8
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	26
Issue Number	5-6
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2015-08-23
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Metal pivalates Molecular structure Internal rotation Electronic density Bond energy Vibrational spectra Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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