Quantum chemical study of intramolecular rearrangements of the cyclooctatetraene complexes C8H8X (X = Mg, Si, S) View Full Text


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Article Info

DATE

2015-03

AUTHORS

V. V. Koval, R. M. Minyaev, V. I. Minkin

ABSTRACT

Intramolecular rearrangements of the complexes of cyclooctatetraene with magnesium, silicon, and sulfur have been studied by DFT quantum chemical calculations using B3LYP functional and 6-311++G(d,p) and 6-311++G(3df,3pd) basis sets. All complexes are stabilized as nonplanar stereochemically nonrigid structures liable to fast intramolecular circular rearrangements. Valley-ridge inflection points have been detected on the potential energy surfaces of the C8H8Mg and C8H8Si systems, and the reaction path starting from a saddle point and terminating at a minimum passes through a point corresponding to a hilltop, twodimensional for the magnesium atom and four-dimensional for the silicon atom. More... »

PAGES

295-300

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s107042801503001x

DOI

http://dx.doi.org/10.1134/s107042801503001x

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1031894639


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