caa a22 4500 475761464 CHVBK 20180406123552.0 cr unu---uuuuu 170329e20000501xx s 000 0 eng 10.1007/BF02494697 doi (NATIONALLICENCE)springer-10.1007/BF02494697 Stabilization of nonclassical types of valence bond orientation at the carbon atom in organoboron compounds [Elektronische Daten] [R. Minyaev, T. Gribanova] The complete topological structure of the potential energy surface (PES) of methane in the inversion region was studied by theab initio CCD(full)/6-311++G** method. The necessity of taking into account nuclear motions was shown. Penta- and hexacoordination of carbon atoms in boron-containing organic compounds was investigated by theab initio MP2(full)/6-31G** and MP2(full)/6-311++G** methods. The CB4H4Li2, CB6N2H2, and CB6O2 systems containing hexacoordinated carbon atoms correspond to rather deep minima on the relevant PES and can be the subject of synthetic studies. According to theab initio calculations, pyramidal boron-containing systems with hypercoordinated carbon atoms, which fulfill the "8e rule,” also correspond to rather deep PES minima and can be detected experimentally. Kluwer Academic/Plenum Publishers, 2000 "planar” carbon atom nationallicence "pyramidal” carbon atom nationallicence hypercoordinated carbon atom nationallicence methane nationallicence topology of the potential energy surface nationallicence ab initio quantum-chemical calculations nationallicence Minyaev R. Institute of Physical and Organic Chemistry at Rostov State University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation aut Gribanova T. Institute of Physical and Organic Chemistry at Rostov State University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/5(2000-05-01), 783-793 1066-5285 49:5<783 2000 49 11172 https://doi.org/10.1007/BF02494697 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02494697 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Minyaev R. Institute of Physical and Organic Chemistry at Rostov State University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation aut NATIONALLICENCE 700 1- Gribanova T. Institute of Physical and Organic Chemistry at Rostov State University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/5(2000-05-01), 783-793 1066-5285 49:5<783 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer