Re-examination of Steric Substituent Constants by Molecular Mechanics

International Journal of Molecular Sciences

Minoru Hirota¹  Kazuhisa Sakakibara¹  Tomoaki Yuzuri¹ 

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

关键词: Steric effect;    Steric hindrance;    Molecular mechanics;    Steric substituent constant;    E_s;    υ;    S;    Ω_s;   

DOI  :  10.3390/i6010018

来源: mdpi

【 摘 要 】

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.

【 授权许可】

Unknown   
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