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Doklady Chemistry, Vol. 382, Nos. 4–6, 2002, pp. 41–45. Translated from Doklady Akademii Nauk, Vol. 382, No. 6, 2002, pp. 785–789. Original Russian Text Copyright © 2002 by Minyaev, Gribanova, Starikov, Minkin. CHEMISTRY R. M. Minyaev, T. N. Gribanova, A. G. Starikov, and Academician V. I. Minkin Received November 8, 2001 Quantum-chemical calculations of structures with functional theory) methods (B3LYP/6-311G(2df), nontrivial geometry formed by hypercoordinated main- B3LYP/6-311+G(2df)) [13]. group elements not only contribute to the development B B B B B B of structural theory but also serve as a valuable tool for Li revealing compounds with unusual physicochemical B B B B B B X C C properties and new structural motifs that are of interest BB BB BB in materials science and molecular electronics [1, 2]. Relevant works began with theoretical studies of the B C B conditions for stabilization of a planar tetracoordinated 7 (X = C , N), D 8, C 9, C 2v 7v 7h carbon center in organic and organometallic com- As follows from DFT calculations, anion 7, D 7h pounds [3–7]. Similar conditions for stabilization of (X = C ) corresponds to an energy minimum at the PES tetracoordinated nitrogen and oxygen
Doklady Chemistry – Springer Journals
Published: Oct 10, 2004
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