摘要
运用分子轨道理论中的半经验AM1、PM 3方法和Hartree Fock从头算方法 ,通过能量梯度全优化率先计算了新近合成的化合物N ,N 二 (8 羟基 5 喹啉甲基 )甘氨酸乙酯的平衡几何构型、电子结构以及生成热、偶极矩等分子基本性质 ,并联系经典有机电子结构理论进行讨论。三种方法得到的结构参数基本一致 ,和实验测量的晶体结构符合较好。在稳定构型基础上 ,用AM1方法进行正则振动频率分析 ,得到C—C双键、C—N单双键、C—O单双键和羟基OH的振动基频 。
AM1,PM3 semiempirical methods and Hartree Fock ab initio method of molecular orbital theory have been used to obtain the molecular greometry of N,Nbis(8 hydroxy 5 quinolinemethyl) glycine ethylester, which has been synthesized recently, by energy gradient completed optimization. The electronic structure and some basic molecular properties such as heat of formation, dipole moment are also calculated. These results are discussed relating the classical organic electronic theory. The geometry obtained with these methods is consistent with each other and in good accordance with the experimental structure. Normal mode vibrational frequency analyse has also been performed on the optimized geometry with AM1 method. The frequencies of C C double bond, C N single and double bonds, C O single and dluble bonds and hydroxyl are derived and in agreement with the characteristic peaks of experimental infrared spectra very well.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2001年第3期305-308,共4页
Journal of Atomic and Molecular Physics
基金
高等学校博士点专项基金资助课题(批准号 :95 0 0 30 3)
