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

doi:10.1002/(SICI)1096-987X(199604)17:5/6<747::AID-JCC10>3.0.CO;2-5

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

Producción científica: Article › revisión exhaustiva

65 Citas (Scopus)

Resumen

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.

Idioma original	English (US)
Páginas (desde-hasta)	747-755
Número de páginas	9
Publicación	Journal of Computational Chemistry
Volumen	17
N.º	5-6
DOI	https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<747::AID-JCC10>3.0.CO;2-5
Estado	Published - abr 1996
Publicado de forma externa	Sí

ASJC Scopus subject areas

General Chemistry
Computational Mathematics

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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.",

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AU - Allinger, Norman L.

AU - Chen, Kuohsiang

AU - Katzenellenbogen, J. A.

AU - Wilson, Scott R.

AU - Anstead, Gregory M.

PY - 1996/4

Y1 - 1996/4

N2 - 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.

AB - 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.

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UR - https://www.scopus.com/pages/publications/0000414868#tab=citedBy

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SN - 0192-8651

VL - 17

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EP - 755

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 5-6

ER -

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

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