Re-examination of steric substituent constants by molecular mechanics.

被引：5

作者：

Hirota, M ^{[1
]}

Sakakibara, K

Yuzuri, T

Kuroda, S

机构：

[1] Yokohama Natl Univ, Fac Engn, Dept Mat Sci & Chem Engn, Hodogaya Ku, Yokohama, Kanagawa 2408501, Japan

[2] Kanagawa High Technol Fdn, Kawasaki, Kanagawa 2130012, Japan

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2005年 / 6卷 / 1-2期

关键词：

steric effect; steric hindrance; molecular mechanics; steric substituent; constant; E-s; v; S; Omega(s);

D O I：

10.3390/i6010018

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Statistical analysis employing the set of the steric constants Omega(j,k)(R-c) is shown to be very effective in characterizing the substituent steric effect on organic reactions. Omega(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.

引用

页码：18 / 29

页数：12

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