摘要
在HF/6-31G条件下对不同碳链长度的F、Cl、OH取代烷烃的能量变化,以及相同条件下其中F、Cl、OH的轨道参数进行了理论研究.结果表明:对于不同的取代烷烃,能量随着碳链的增长逐渐减小,而能量差则有各自的变化趋势;轨道系数平方和逐渐增大,一般在4个碳时能量平方和渐渐的趋于稳定.
The energy changes of F,Cl,OH substituted alkanes were studied by using of Hartree-Fock method under 6-31G basis set.The orbital coefficients of F,Cl,O in the substituted alkanes under the same condition.It was shown that energy decreased with the increased carbon number of alkanes,but the energy changes had their own changing trend.The sum of the squares of the orbital coefficients increased with the number of carbon,and this trend is negligible when the carbon number is larger than 4.
出处
《河南科技学院学报（自然科学版）》
2011年第6期65-69,共5页
Journal of Henan Institute of Science and Technology(Natural Science Edition)
基金
2010年度省科技厅基础与前沿资助(102300410128)
关键词
取代烷烃
能差
轨道系数
稳定性
substituted alkane,energy change,orbital coefficient,stability
