Re-examination of Steric Substituent Constants by Molecular Mechanics

Re-examination of Steric Substituent Constants by Molecular Mechanics

Abstract: Statistical analysis employing the set of the steric constants Ωj,k(Rc) is shown to be very effective in characterizing the substituent steric effect on organic reactions. Ωj,k(Rc) contains several variable parameters which are useful for the diagnosis of the character of steric effe...

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Main Authors: Shin-ichi Kuroda, Tomoaki Yuzuri, Kazuhisa Sakakibara, Minoru Hirota
Format: Article
Language:English
Published: MDPI AG 2005-01-01
Series:International Journal of Molecular Sciences
Subjects:
Steric effect
Steric hindrance
Molecular mechanics
Steric substituent constant
Es
Ã
S
Ω s
Online Access:http://www.mdpi.com/1422-0067/6/1/18/
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spelling doaj-49ab32dbfe274ea0a25c47f80b8b11ee2020-11-25T00:20:20ZengMDPI AGInternational Journal of Molecular Sciences1422-00672005-01-0161182910.3390/i6010018Re-examination of Steric Substituent Constants by Molecular MechanicsShin-ichi KurodaTomoaki YuzuriKazuhisa SakakibaraMinoru HirotaAbstract: Statistical analysis employing the set of the steric constants Ωj,k(Rc) is shown to be very effective in characterizing the substituent steric effect on organic reactions. Ωj,k(Rc) contains several variable parameters which are useful for the diagnosis of the character of steric effect. The parameters controlling the angular, or directional, weight (j,k) and the size of reaction center atom X(Rc) are varied in order to elucidate the characteristics of several steric substituent constants.http://www.mdpi.com/1422-0067/6/1/18/Steric effectSteric hindranceMolecular mechanicsSteric substituent constantEsÃSΩ s
collection DOAJ
language English
format Article
sources DOAJ
author Shin-ichi Kuroda
Tomoaki Yuzuri
Kazuhisa Sakakibara
Minoru Hirota
spellingShingle Shin-ichi Kuroda
Tomoaki Yuzuri
Kazuhisa Sakakibara
Minoru Hirota
Re-examination of Steric Substituent Constants by Molecular Mechanics
International Journal of Molecular Sciences
Steric effect
Steric hindrance
Molecular mechanics
Steric substituent constant
Es
Ã
S
Ω s
author_facet Shin-ichi Kuroda
Tomoaki Yuzuri
Kazuhisa Sakakibara
Minoru Hirota
author_sort Shin-ichi Kuroda
title Re-examination of Steric Substituent Constants by Molecular Mechanics
title_short Re-examination of Steric Substituent Constants by Molecular Mechanics
title_full Re-examination of Steric Substituent Constants by Molecular Mechanics
title_fullStr Re-examination of Steric Substituent Constants by Molecular Mechanics
title_full_unstemmed Re-examination of Steric Substituent Constants by Molecular Mechanics
title_sort re-examination of steric substituent constants by molecular mechanics
publisher MDPI AG
series International Journal of Molecular Sciences
issn 1422-0067
publishDate 2005-01-01
description Abstract: Statistical analysis employing the set of the steric constants Ωj,k(Rc) is shown to be very effective in characterizing the substituent steric effect on organic reactions. Ωj,k(Rc) contains several variable parameters which are useful for the diagnosis of the character of steric effect. The parameters controlling the angular, or directional, weight (j,k) and the size of reaction center atom X(Rc) are varied in order to elucidate the characteristics of several steric substituent constants.
topic Steric effect
Steric hindrance
Molecular mechanics
Steric substituent constant
Es
Ã
S
Ω s
url http://www.mdpi.com/1422-0067/6/1/18/
work_keys_str_mv AT shinichikuroda reexaminationofstericsubstituentconstantsbymolecularmechanics
AT tomoakiyuzuri reexaminationofstericsubstituentconstantsbymolecularmechanics
AT kazuhisasakakibara reexaminationofstericsubstituentconstantsbymolecularmechanics
AT minoruhirota reexaminationofstericsubstituentconstantsbymolecularmechanics
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