单 位：
江南大学化学与材料工程学院;广西民族大学化学与生态工程学院
关键词：
脱氢枞胺;结构参数;光谱性质;热力学性质
摘 要：
基于Hartree-Fock法对脱氢枞胺构型进行几何优化确定。将计算的结构参数与参照体系的单晶衍射数据进行比较,并将计算得到的红外参数值和核磁共振氢谱分别与实测的FT-IR和H-NMR结果进行拟合,发现理论计算值和实验测定值基本一致,同时得出一些相应的热力学参数理论值。研究表明,用计算化学方法对松香类化合物进行模拟研究是可行的,也为实验室研究松香类化合物提供理论依据。
译 名：
Molecule Structure and Properties of Dehydroabietylamine
作 者：
DIAO Kai-sheng1,2,YIN Xian-hong1,WANG Hai-jun2(1.College of Chemical & Biological Engineering,Guangxi University of Nationalities,Nanning 530006,Guangxi,China;2.College of Chemical and Material Engineering,Jiangnan University,Wuxi 214122,Jiangsu,China)
关键词：
dehydroabietylamine;structure parameter;spectrum property;thermodynamic property
摘 要：
The geometries optimization of dehydroabietylamine configuration were finished to determine the configuration by the Hartree-Fock theory and caculated structure parameter was compared with consulting system single crystal diffraction data.The caculated infra-red parameter value and nuclear magnetic resonance hydrogen spectrum were matched with FT-IR and H-NMR results,it found that the calculation results were approximately coincident with that of experiments determining values.The corresponding thermodynamic parameters theory values were also obtained.The simulation research on rosin type of compound was feasible with calculation chemical method,it also provided the theory basis for research on rosin type of compound in laboratory.
