Contrasting stabilities of classical and bridged pyramidal Si3H3X molecules (X = BH-, CH, N, NH+, NO, SiH, P, PH+, and PO)

Jemmis, Eluvathingal D. ; Srinivas, Gantasala Naga (1996) Contrasting stabilities of classical and bridged pyramidal Si3H3X molecules (X = BH-, CH, N, NH+, NO, SiH, P, PH+, and PO) Journal of the American Chemical Society, 118 (15). pp. 3738-3742. ISSN 0002-7863

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ja9533858

Related URL: http://dx.doi.org/10.1021/ja9533858

Abstract

Trigonal-pyramidal Si3H3X systems have been studied at HF/6-31G, MP2(FC)/6-31G, and Becke3LYP/6-31G levels. The classical trigonal-pyramidal structure (5) is a higher order stationary point for X = BH-, CH, NO, SiH, P, PH+, and PO, whereas it is a minima for X = N and NH+, at the MP2(FC)/6-31G level. An alternative pyramidal structure (6, C3v) with three SiHSi 3c-2e bonds is minima, lower in energy than 5 by 47.7 (X = BH-), 39.1 (X = CH), 31.7 (X = N), 25.0 (X = NH+), 20.6 (X = SiH), 20.7 (X = P), 16.1 (X = PH+), and 18.2 (X = PO) kcal/mol. Isolobal analogy connects 6 with various triply hydrogen bridged pyramidal structures in organometallics.

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