浅谈环张力对C＝C及C＝O双键红外吸收频率的影响

郭艳春, 王慧婷, 魏东辉, 陈晓岚, 曹书霞

Brief Discussion of the Influence of Ring Strain on Infrared Absorption Frequencies of C＝C and C＝O Double Bonds

Yanchun Guo, Huiting Wang, Donghui Wei, Xiaolan Chen, Shuxia Cao

表3 环内C＝C键的红外振动频率、键长、C＝C键和C―C键的夹角(θ)、轨道成分及张力能计算结果

化合物类型 νC＝C/cm−1 (Calc.) 1669.24 1635.66 1594.63 1686.52 νC＝C/cm−1 (Obs.) 1646 1611 1566 1656 Bond angle (θ)/(°) 123.53 112.10 94.39 64.61 C＝C Bond length/Å 1.337 1.335 1.340 1.295 s character in C＝C/% 38.61 37.52 36.32 35.94 p character in C＝C/% 61.35 62.45 63.63 64.01 Strain energy/(kJ∙mol−1) 0.00 10.19 105.97 202.30