HYPERCONJUGATIVE EFFECTS ON CARBON-CARBON BOND LENGTHS IN MOLECULAR MECHANICS (MM4)

Authors
ALLINGER NL CHEN KS KATZENELLENBOGEN JA WILSON SR ANSTEAD GM
Citation
Nl. Allinger et al., HYPERCONJUGATIVE EFFECTS ON CARBON-CARBON BOND LENGTHS IN MOLECULAR MECHANICS (MM4), Journal of computational chemistry, 17(5-6), 1996, pp. 747-755
Citations number
15
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
17
Issue
5-6
Year of publication
1996
Pages
747 - 755
Database
ISI
SICI code
0192-8651(1996)17:5-6<747:HEOCBL>2.0.ZU;2-5
Abstract
The hyperconjugative result of bond stretching in alkenes has been stu died with MM4. A low-temperature crystallographic study of 1,2-diaryli ndane[a]indane has been carried out, together with ab initio (MP2/6-31 G) calculations on model systems. The results are well reproduced wit h a force field designed to explicitly include hyperconjugation (MM4), and they show beyond doubt that hyperconjugative bond elongations exi st both in theory and by experiment. (C) 1996 by John Wiley & Sons, In c.