苯乙胺类新型毒品分子的结构、光谱和热力学性质研究

Study on Structure,Spectra and Thermodynamic Properties of Phenethylamines New-type Drug Molecules

采用密度泛函理论B3LYP/6-31++G**方法对4-甲氧基-α-甲基苯乙胺(a)、2,5-二甲氧基-4-α-二甲基苯乙胺(b)、2,5-二甲氧基-4-乙基-α-甲基苯乙胺(c)、N-乙基-α-甲基-3-三氟甲基苯乙胺(d)4个苯乙胺类新型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Cθpm、标准摩尔熵Sθm、标准摩尔焓Hθm等气态热力学性质与温度之间的函数关系式.

The structures of four Phenethylamines new-type drug molecules-4-methoxy-α-methylphenethylamine,2,5-dimethoxy-4-a-phenpromethamine,2,5-dimethoxy-4-ethyl-α-methylphenethylamine and N-ethyl-α-methyl-3-trifluoromethylphenylethanamine were optimized by using the density functional theory B3 LYP /6-31 ＋ ＋ G＊＊method to calculate the gaseous thermodynamic properties,such as frequency,heat capacity,entropy,enthalpy and free energy. Meanwhile,their infrared spectra,electronic spectra and molecular orbital diagram have been obtained and the functional relation patterns between the temperature and the gaseous thermodynamic properties-the standard molar heat capacity Cθpm,the standard molar entropy Sθmand the standard molar enthalpy Hθmalso have been simulated.