1,3-二甲基-5-吡唑-2,4-二氯苯甲酸酯的电子性质

利用ab initio HF和密度泛函理论(DFT)B3LYP方法,在6-31G*基组下对1,3-二甲基-5-吡唑-2,4-二氯苯甲酸酯及其同分异构体进行了构型优化和频率分析.在6-31 G**,6-311G*,6-311 G*和6-311 G**不同基组下进行了能量计算,系统分析了前线分子轨道特征和能级分布规律.计算结果表明:标题化合物比其同分异构体的能量低、结构稳定.

Electronic properties of 1,3-dimethy-5-pyrazolyl-2,4-dichloro benzoate

The title compound is a intermediate of synthesis of pyrazolate,which have many isomers.For research the stability between them,used the ab initio and density functional(DFT) methods at HF and B3LYP levels with 6-31G* basis set to optimize the geometric structure,and vibrational frequencies were calculated at the same level.The total energy were also computed at 6-31 G**,6-311G*,6-311 G*and 6-311 G** basis sets,respectively.The characteristics for frontier molecular orbitals and the regularities for energy distribution were systematically analyzed.It was show that the energy of title compound was lower than that of its isomer compound,which was the isomer of the title compound,so the title compound was stabler than the its isomer.This result is agreement with the experiment dates.