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

Re-examination of Steric Substituent Constants by Molecular Mechanics

1,2,* email, 1, 1 and 1
Received: 1 July 2004; in revised form: 10 September 2004 / Accepted: 12 October 2004 / Published: 31 January 2005
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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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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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