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Conformational preferences of 34 valence electron A2X4 molecules: An ab initio Study of B2F4, B2Cl4, N2O4, and C2O

✍ Scribed by Timothy Clark; Paul Von Ragué Schleyer

Publisher: John Wiley and Sons
Year: 1981
Tongue: English
Weight: 633 KB
Volume: 2
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540020106

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✦ Synopsis

Ab irzitio molecular orbital structures and energies of B2F4, B2C14, N204, and C20:-have been calculated for both perpendicular D2d and planar D2h rotamers. The experimental trend toward greater preference for the D2d forms in going from B2F4 to BzCl4 is reproduced. N204 favors the planar conformation, although the rotation barrier is overestimated at the theoretical levels used. The oxalate dianion is calculated to be more stable in the D2d conformation; the experimental planar arrangement in the solid may be due to crystal packing forces. The preferences for one conformation over another are small; analysis indicates that different effects may predominate in each case: x stabilization for B2F4, hyperconjugation for B2Cl4, lone-pair interactions for N204, and electrostatic repulsions for CzOi-.

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