基于DFT计算解释两种酰腙化合物质谱差异

Analysis on GC/MS of two acylhydrazone compounds by density functional theory

通过GC/MS对3',4',5'-三甲氧基苯乙酮异烟酰腙及3',4',5'-三甲氧基苯乙酮皮考林酰腙在电子轰击离子化(EI)方式下的裂解途径和机理做以阐释,总结了裂解规律.采用密度泛函理论(Density functional theory,DFT)优化了两种烟腙的稳定结构,并计算了两种烟腙质谱裂解过程中的C-N、C-C键能及产物的能量,从理论上解释了两种化合物质谱图所存在的差异性.

The EI mass spectra of two compounds（ 3＇,4＇,5＇-trimethoxyacetophenone isonicotinoylhydrazone and 3＇,4＇,5＇-trimethoxyacetophenone picolinoylhydrazone） were analyzed with a gas chromatogram/mass spectrometer. The fragmentation rules of those were summarized. Density functional theory（ DFT） was used to explain the difference of mass spectrum. The study in analysis can be used as a reference for further exploration of the fragmentation pathway and mechanism of acylhydrazone compounds in GC/MS.