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Re-examination of Steric Substituent Constants by Molecular Mechanics
Department of Materials Science and Chemical Engineering, Faculty of Engineering, Yokohama National University, Hodogaya-ku, Yokohama 240-8501, Japan
Kanagawa High-Technology Foundation, KSP Bldg. E-201, Kawasaki 213-0012, Japan
* Author to whom correspondence should be addressed.
Received: 1 July 2004; in revised form: 10 September 2004 / Accepted: 12 October 2004 / Published: 31 January 2005
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.
Keywords: Steric effect; Steric hindrance; Molecular mechanics; Steric substituent constant; Es; υ; S; Ω s
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Hirota, M.; Sakakibara, K.; Yuzuri, T.; Kuroda, S.-I. Re-examination of Steric Substituent Constants by Molecular Mechanics. Int. J. Mol. Sci. 2005, 6, 18-29.
Hirota M, Sakakibara K, Yuzuri T, Kuroda S-I. Re-examination of Steric Substituent Constants by Molecular Mechanics. International Journal of Molecular Sciences. 2005; 6(1):18-29.
Hirota, Minoru; Sakakibara, Kazuhisa; Yuzuri, Tomoaki; Kuroda, Shin-ichi. 2005. "Re-examination of Steric Substituent Constants by Molecular Mechanics." Int. J. Mol. Sci. 6, no. 1: 18-29.