CAJ | 학술논문

利用密度泛函理论(B3LYP,B3PW91,B3P86),使用6-31G*和6-311G*基组计算了18个分子中的C-C键离解能.通过比较计算值和实验结果,发现B3P86/6-311G*方法能给出与实验相符合的结果,而B3LYP和B3PW91方法则不能给出满意的C-C键离解能.另外,研究发现C-C键的键长与其键离解能呈线性关系,利用此关系预言了7个分子的C-C键离解能,得到的结果与实验结果符合较好.
이용밀도범함이론(B3LYP,B3PW91,B3P86),사용6-31G*화6-311G*기조계산료18개분자중적C-C건리해능.통과비교계산치화실험결과,발현B3P86/6-311G*방법능급출여실험상부합적결과,이B3LYP화B3PW91방법칙불능급출만의적C-C건리해능.령외,연구발현C-C건적건장여기건리해능정선성관계,이용차관계예언료7개분자적C-C건리해능,득도적결과여실험결과부합교호.
Bond dissociation energies (BDE) of the carbon-carbon bond for 18 molecules are calculated using the three hybrid density functional theory (B3LYP,B3PW91,B3P86) methods with 6-31G* and 6-311G* basis sets.By comparing the computed energies and experimental results,it is found that the B3P86 method with 6-311G* basis set is able to give the best agreement with experimental BDE data for the molecules studied,while the B3LYP and B3PW91 methods are unable to predict satisfactory BDE results.Moreover it is found that bond lengths of the carbon-carbon bonds correlate linearly with the bond dissociation energies.The resulting relationship is used to predict the C-C bond dissociation energies for seven molecules,which are best agreement with the experimental BDE data.