Hyperconjugative effects on carbon-carbon bond lengths in molecular mechanics (MM4)

Norman L. Allinger, Kuohsiang Chen, J. A. Katzenellenbogen, Scott R. Wilson, Gregory M. Anstead

Research output: Contribution to journalArticlepeer-review

58 Scopus citations

Abstract

The hyperconjugative result of bond stretching in alkenes has been studied with MM4. A low-temperature crystallographic study of l,2-diarylindane[a]indane has been carried out, together with ab initia (MP2/6-31G*) calculations on model systems. The results are well reproduced with a force field designed to explicitly include hyperconjugation (MM4), and they show beyond doubt that hyperconjugative bond elongations exist both in theory and by experiment.

Original languageEnglish (US)
Pages (from-to)747-755
Number of pages9
JournalJournal of Computational Chemistry
Volume17
Issue number5-6
DOIs
StatePublished - Apr 1996
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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