Clark T, Schleyer P (1996)
Publication Status: Published
Publication Type: Journal article
Publication year: 1996
Publisher: Wiley-Blackwell
Book Volume: 17
Pages Range: 1406-1430
Journal Issue: 12
DOI: 10.1002/(SICI)1096-987X(199609)17:12<1406::AID-JCC3>3.3.CO;2-P
A new empirical force field method for localized and delocalized carbocations is described. Additional geometry parameters for carbocations were added to Allinger's MMP2 molecular mechanics program, which can treat delocalized pi-systems. The effect of hyperconjugation in carbocations is introduced via a quantum chemical term into force field calculations for the first time. The calculated heats of formation are in excellent agreement with a wide range of experimental data; the largest deviations are about 3.5 kcal/mol. The calculated structures agree very well with those computed at correlated ab initio levels (MP2(full)/6-31G*). The relative energies and geometries of different conformations of representative carbocations also were in good agreement with MP4/6-31G*//MP2(full)/6-31G* results. (C) 1996 by John Wiley & Sons, Inc.
APA:
Clark, T., & Schleyer, P. (1996). A new method for empirical force field calculations on localized and delocalized carbocations. Journal of Computational Chemistry, 17(12), 1406-1430. https://doi.org/10.1002/(SICI)1096-987X(199609)17:12<1406::AID-JCC3>3.3.CO;2-P
MLA:
Clark, Timothy, and Paul Schleyer. "A new method for empirical force field calculations on localized and delocalized carbocations." Journal of Computational Chemistry 17.12 (1996): 1406-1430.
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