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 language | English (US) |
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Pages (from-to) | 747-755 |
Number of pages | 9 |
Journal | Journal of Computational Chemistry |
Volume | 17 |
Issue number | 5-6 |
DOIs | |
State | Published - Apr 1996 |
Externally published | Yes |
ASJC Scopus subject areas
- General Chemistry
- Computational Mathematics