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.
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