摘要
采用密度泛函理论B3LYP/6-31++G**方法对2-胺基苯基丙烷(a)、2-甲胺-1-苯基丙烷(b)、7-甲氧基-a-甲基-1,3-苯骈二氧杂环戊烯-5-乙胺(c)、2,5-二甲氧基-a-甲基苯乙酰胺(d)四个新型胺类毒品分子进行结构优化,并进行频率和热容、熵、焓、自由能等气态热力学性质计算,获得它们的红外光谱、电子光谱和分子轨道图,模拟出标准摩尔热容Cpm、标准摩尔熵Sm、标准摩尔焓Hm等气态热力学性质与温度之间的函数关系式.
The structures of four new - type amines drug molecules, 2 - amino phenyl propane （ a）, 2 - methyl- amine - 1 - phenyl propane （ b）, 7 - methoxy - a - methyl - 1, 3 - two oxygen truxene heterocyclic amylene -5 -ethylamine （c） and 2,5 -dimethoxy- a- methylphenylacetamide （d）, were optimized by using the density functional theory B3LYP/6 -31 ＋ ＋ G ＊ ＊ method. Based on this, the gaseous thermodynamic properties, such as frequency, heat capacity, entropy, enthalpy and free energy, were calculated, and then their infrared spectroscopy, electronic spectra and molecular orbital diagrams were obtained. The simulating patterns of the functional relations between temperature and the gaseous thermodynamic properties, i. e. , the standard molar heat capacity Cpm, standard molar entropy Sm and standard molar enthalpy Hm, were given.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2015年第4期547-552,共6页
Journal of Atomic and Molecular Physics
基金
四川省科技支撑计划项目(2010GZ0131)
四川职业技术学院科研创新团队(2014CX01)
