判断取代基相对诱导效应强度的新方法——Ⅰ取代基中与甲基碳原子相连原子不具有不饱和键的情况  

NEW METHODS TO IDENTIFY THE INDUCTIVE EFFECT INTENSION OF SUBSTITUENT:(Ⅰ) ATOM BONDED TO THE CARBON OF SUBSTITUTED METHANE WITHOUT UNSATURATED BOND

作　　者：杨金瑞[1] 母伟花[1] 方德彩[1] 余尚先[1] 

机构地区：[1]北京师范大学化学学院,北京100875

出　　处：《北京师范大学学报（自然科学版）》2011年第5期478-481,共4页Journal of Beijing Normal University(Natural Science)

摘　　要：以CH4为母体,甲烷1个氢原子被取代基R取代生成的CH3R为模型,计算CH3R中甲基碳原子化学位移与甲烷碳原子化学位移的差值Δδ以及CH3R中甲基碳原子净电荷值与甲烷碳原子净电荷的差值ΔQ,将其作为判断基团相对氢原子诱导效应强度的新方法.研究结果表明,当取代基中与甲基碳原子相连原子不具有不饱和键时,2种计算结果具有紧密的相关性.就本文所列基团而言,由这2种新方法得到的相对诱导效应强弱与已有的化学规律甚为吻合.Using mono-substituted methane CH_3R（R is substituent） as model,difference in chemical shift of carbon between CH_3R and CH_4 Δδ was calculated based on experimental data,difference in net charge of carbon between CH_3R and CH_4 ΔQ was acquired through quantum chemical calculations.Δδ and ΔQ was used to identify inductive effect intension of substituent relative to Hatom.Correlation relationship between Δδ and ΔQ was good when atom bonded to carbon atom of substituted methane had no unsaturated bond.It is concluded that Δδ and ΔQ conform to chemical rules better.

关 键 词：甲基 取代基 诱导效应强度 净电荷 化学位移 

分 类 号：O621.12[理学—有机化学]