caa a22 4500 605529574 CHVBK 20210128100819.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1134/S107042801503001X doi (NATIONALLICENCE)springer-10.1134/S107042801503001X Quantum chemical study of intramolecular rearrangements of the cyclooctatetraene complexes C8H8X (X [Elektronische Daten] Mg, Si, S) [V. Koval, R. Minyaev, V. Minkin] 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. Pleiades Publishing, Ltd., 2015 Koval V. Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia aut Minyaev R. Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia aut Minkin V. Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia aut Russian Journal of Organic Chemistry Pleiades Publishing 51/3(2015-03-01), 295-300 1070-4280 51:3<295 2015 51 11178 https://doi.org/10.1134/S107042801503001X text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1134/S107042801503001X text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Koval V. Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia aut NATIONALLICENCE 700 1- Minyaev R. Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia aut NATIONALLICENCE 700 1- Minkin V. Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia aut NATIONALLICENCE 773 0- Russian Journal of Organic Chemistry Pleiades Publishing 51/3(2015-03-01), 295-300 1070-4280 51:3<295 2015 51 11178