Re-examination of Steric Substituent Constants by Molecular Mechanics

doi:10.3390/i6010018

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Int. J. Mol. Sci. 2005, 6(1), 18-29; doi:10.3390/i6010018

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Re-examination of Steric Substituent Constants by Molecular Mechanics

Minoru Hirota ^1,2^,* , Kazuhisa Sakakibara ¹, Tomoaki Yuzuri ¹ and Shin-ichi Kuroda ¹

¹ Department of Materials Science and Chemical Engineering, Faculty of Engineering, Yokohama National University, Hodogaya-ku, Yokohama 240-8501, Japan ² 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

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Abstract: Statistical analysis employing the set of the steric constants Ω_j,k(R_c) is shown to be very effective in characterizing the substituent steric effect on organic reactions. Ω_j,k(R_c) 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(R_c) 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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MDPI and ACS Style

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.

AMA Style

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.

Chicago/Turabian Style

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.

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