哈米特取代基常数与直接计算的π共轭强度之间的相关性。
Correlation between Hammett substituent constants and directly calculated pi-conjugation strength.
作者信息
Fernández Israel, Frenking Gernot
机构信息
Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein Strasse, D-35043 Marburg, Germany.
出版信息
J Org Chem. 2006 Mar 17;71(6):2251-6. doi: 10.1021/jo052012e.
The results of an energy decomposition analysis of ortho-, meta-, and para-substituted benzylic cations and para-substituted benzylic anions H2C-C6H4Rq (R = H, F, CN, Me, OH, NH2, NO2, CHO, CO2H; q = +, -) are presented and discussed. The calculated values for the pi bonding between CH2(q) and C6H4R show for substituents which have pi orbitals a linear correlation with the Hammett sigma(p), sigma(+)(p), and sigma(m) constants.
本文给出并讨论了邻位、间位和对位取代苄基阳离子以及对位取代苄基阴离子H2C-C6H4Rq（R = H、F、CN、Me、OH、NH2、NO2、CHO、CO2H；q = +、-）的能量分解分析结果。CH2(q)与C6H4R之间π键的计算值表明，对于具有π轨道的取代基，其与哈米特σ(p)、σ+(p)和σ(m)常数呈线性相关。
Zotero 插件