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中文摘要：
利用密度泛函理论方法（B3LYP、B3PW91、B3P86），使用6-31G＊＊和6—311G＊＊基组计算了13个取代氯化苯化合物的键离解能。结果表明，使用的计算方法和基组对计算C—C1键离解能影响很大，且B3P86／6—311G＊＊方法是计算含C—Cl键的取代氯苯化合物键离解能的最可信的方法。进一步讨论了取代基效应对取代氯苯化舍物C—Cl键离解能的影响，结果表明取代基效应对取代氯苯化合物C—Cl键离解能的影响非常小。
英文摘要：
Density functional methods （B3LYP, B3PW91, B3P86） together with 6-31G＊＊ and 6-311G ＊＊ basis sets are used to estimate the bond dissociation energies （BDEs） for 13 substituted ehlorobenzene compounds. It is demonstrated that B3P86/6-311G＊＊ method is the best method for computing the reliable BDEs for substituted chlorobenzene compounds which contain the C - Clbond. It is found that the C - Cl BDE depends strongly on the computational method and the basis sets used. Substituted effect on the C - Cl BDE of substituted chlorobenzene compounds is further discussed. It is noted that the effects of substitution on the C - Cl BDE of substituted ehlorobenzene compounds are very insignificant.
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