【摘要】 采用密度泛函理论 (DFT)中的 B3L YP和 BL YP方法 ,对甲烷及其氯取代化合物的结构(分别采用 6 - 31G(d)和 6 - 311G(2 d,p)基组 )和 C— H键与 C— Cl键的伸缩振动频率 (B3L YP/6 -31G(d)基组 )进行了计算和集居分析 .结果表明 ,在所有化合物中 ,C— Cl键在 CHCl3 分子中最弱 .所有计算结果与实验值非常吻合更多还原

【Abstract】 The optimized geometries of the series of chloromethane were obtained using B3LYP and BLYP calculation of density functional theory with the 6 31G(d) and 6 311G(2d,p) basis sets. The scaled stretching normaol vibrational frequencies of C-H bond and C-Cl bond and corresponding force constants were calculated at B3LYP/6 31G(d) level. The predicted results are in good agreement with experiment. The calculated C-H and C-Cl bond population results showed that the C-H bond population in chloromethane are smaller than those in the unsubstituted compounds and the C-Cl bond population in CH 3Cl is the largest one and C-Cl bond population in the CCl 4 is the smallest one in all substituted hydrocarbon.更多还原