Quantum chemical study of pyridine addition to Ni(II) β-diketonate complexes View Full Text


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Article Info

DATE

2010-08-17

AUTHORS

A. G. Starikov, R. M. Minyaev, A. A. Starikova, V. I. Minkin

ABSTRACT

The addition reaction of two pyridine molecules to Ni(II) β-diketonate bis-chelate was studied by quantum chemical density functional theory calculations (B3LYP/6-311++G(d, p)). The addition of the first pyridine molecule to the trans-position was found to be the most favorable channel for this two-stage process; the reaction is accompanied by a change in the spin state of the system. The transition between the potential energy surfaces of different multiplicity occurs at the first stage without considerable energy expenditure; the addition of the second pyridine molecule is barrierless. More... »

PAGES

597-604

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s1070328410080075

DOI

http://dx.doi.org/10.1134/s1070328410080075

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1047838462


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