Quantum chemical study of intramolecular rearrangements of the cyclooctatetraene complexes C8H8X (X
Mg, Si, S)
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| 024 | 7 | 0 | |a 10.1134/S107042801503001X |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1134/S107042801503001X | ||
| 245 | 0 | 0 | |a Quantum chemical study of intramolecular rearrangements of the cyclooctatetraene complexes C8H8X (X |h [Elektronische Daten] |b Mg, Si, S) |c [V. Koval, R. Minyaev, V. Minkin] |
| 520 | 3 | |a 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. | |
| 540 | |a Pleiades Publishing, Ltd., 2015 | ||
| 700 | 1 | |a Koval |D V. |u Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia |4 aut | |
| 700 | 1 | |a Minyaev |D R. |u Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia |4 aut | |
| 700 | 1 | |a Minkin |D V. |u Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia |4 aut | |
| 773 | 0 | |t Russian Journal of Organic Chemistry |d Pleiades Publishing |g 51/3(2015-03-01), 295-300 |x 1070-4280 |q 51:3<295 |1 2015 |2 51 |o 11178 | |
| 856 | 4 | 0 | |u https://doi.org/10.1134/S107042801503001X |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1134/S107042801503001X |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Koval |D V. |u Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Minyaev |D R. |u Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Minkin |D V. |u Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, 344090, Rostov-on-Don, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Russian Journal of Organic Chemistry |d Pleiades Publishing |g 51/3(2015-03-01), 295-300 |x 1070-4280 |q 51:3<295 |1 2015 |2 51 |o 11178 | ||