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Hyperconjugative effects on carbon—Carbon bond lengths in molecular mechanics (MM4)
Author(s) -
Allinger Norman L.,
Chen Kuohsiang,
Katzenellenbogen J. A.,
Wilson Scott R.,
Anstead Gregory M.
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199604)17:5/6<747::aid-jcc10>3.0.co;2-5
Subject(s) - hyperconjugation , chemistry , bond length , force field (fiction) , computational chemistry , indane , ab initio , carbon fibers , crystallography , stereochemistry , molecule , organic chemistry , materials science , physics , quantum mechanics , crystal structure , composite number , composite material
The hyperconjugative result of bond stretching in alkenes has been studied with MM4. A low‐temperature crystallographic study of 1,2‐diarylindane[a]indane has been carried out, together with ab initio (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. © 1996 by John Wiley & Sons, Inc.