This article is cited in 5 papers

Theoretical modeling of the molecular and crystal structures and a square-planar to tetrahedral conformational rearrangement of trans-planar bis(N-methylsalicylaldiminato)nickel(II)

A. G. Starikov^a, R. M. Minyaev^b, V. I. Minkin<sup>ab

a</sup> Southern Scientific Center of the Russian Academy of Sciences, Rostov-on-Don, Russian Federation
^b Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation

Abstract: The DFT B3LYP/6-311++g(d,p)/6-31g(d,p) calculations performed on bis(N-methylsalicylaldiminato)nickel(II), its isomers and clusters containing up to ten molecules of the complex have shown that the metal chelate rings are intrinsically planar and their step-like distortion observed in the solid state is caused by the factors relevant to the crystal packing conditions.

Keywords: transition metal complexes, step-like distortion, DFT calculations.

Language: English

DOI: 10.1016/j.mencom.2009.03.003

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