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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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 à 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 à 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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1725368394101817344 |