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Structural features of organic anions: 7-Norbornadienyllithium (1986)

Lipkowitz, Kenny ; Burkett, Anthony

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 7 (1986), S. 745-755

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The structure of 7-norbornadienyllithium, a homoantiaromatic carbanion, is investigated with the semiempirical MNDO molecular orbital method. Alkene out-of-plane bendings persist even when the metal is fully solvated. The structural integrity of the monomer is retained in the dimer and solvated dimer; previously proposed dimers are inconsistent with lithium bonding and are not minimum energy structures on the MNDO hypersurface.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540070607

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