CAJ | 학술논문

2-胺基苯基丙烷%2-甲胺-1-苯基丙烷%7-甲氧基-a -甲基-1, 3-苯骈二氧杂环戊烯-5-乙胺%2,5-二甲氧基-a -甲基苯乙酰胺%光谱%热力学性质 2-胺基苯基丙烷%2-甲胺-1-苯基丙烷%7-甲氧基-a -甲基-1, 3-苯駢二氧雜環戊烯-5-乙胺%2,5-二甲氧基-a -甲基苯乙酰胺%光譜%熱力學性質
2-알기분기병완%2-갑알-1-분기병완%7-갑양기-a -갑기-1, 3-분병이양잡배무희-5-을알%2,5-이갑양기-a -갑기분을선알%광보%열역학성질
2-amino phenyl propane%2-methylamine-1-phenyl propane%7-methoxy-a-methyl-1%3-two oxygen truxene heterocyclic amylene-5 -ethylamine%2,5 -dimethoxy -a-methylphenylacetamide%Spectra%Thermodynamic properties

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。
채용밀도범함이론B3LYP／6－31＋＋G**방법대2－알기분기병완（a）、2－갑알－1－분기병완（b）、7－갑양기－a －갑기－1，3－분병이양잡배무희－5－을알（c）、2，5－이갑양기－a －갑기분을선알（ d）사개신형알류독품분자진행결구우화，병진행빈솔화열용、적、함、자유능등기태열역학성질계산，획득타문적홍외광보、전자광보화분자궤도도，모의출표준마이열용Cpm、표준마이적Sm、표준마이함Hm 등기태열역학성질여온도지간적함수관계식。
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 spec-troscopy, electronic spectra and molecular orbital diagrams were obtained.The simulating patterns of the func-tional 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.