原子与分子物理学报Issue(4)：547-552,6.DOI:10.3969/j.issn.1000-0364.2015.08.004
新型胺类毒品分子的结构、光谱和热力学性质研究
Studies on structure, spectra and thermodynamic properties of new-type amines drug molecules
摘要
Abstract
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.关键词
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Key words
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分类
数理科学引用本文复制引用
徐友辉,廖先碧,陈自然..新型胺类毒品分子的结构、光谱和热力学性质研究[J].原子与分子物理学报,2015,(4):547-552,6.基金项目
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 （）
