丙醇质谱组成的理论研究

Theoria Study on the Mass Spectrum of Propanol

用MP2 /6 31G //UHF/6 31G 水平对丙醇质谱涉及到的离子构型进行了能量学计算 ,讨论在质谱分析条件下 ,丙醇分子离子及其碎片发生单分子反应 :失氢、重排、异构化、裂分反应 ,指出质谱碎片离子的可能结构 ,解释在质谱图中分子离子峰极低的原因。C3H7O+ 离子异构化形成多种不同构型的离子 ,包括多种乙烯分子和质子化甲醛离子形成的离子 分子配合物 ,指出在质谱分析条件下 ,不可能生成的多种异构体。

Quantum chemistry method is used to study the constituted mass spectrum of the propanol.The relative ions and fragments in the mass spectrum of the propanol are re examined.Molecular orbital and ZPE calculations conducted at the MP2/6 31G  //UHF/6 31G  level were used to characterize the corresponding potential energy profile.The unimolecular reactions of the molecular ion and the fragments of propanol are investigated,that involiving dehydrogenation,rearrangement,isomerization and fragmentation.The results of ab initio show the configurations of the fragment ions and the ion neutral complexes,and explain why the molecular ion is very weakly in the mass spectrum.It is explained that some of the theoretical species of ion neutral complexes are unavailable in effect at the mass spectrometry to account for the energies.The ion C 3H 7O + comprises multi isomer consisting of ethene and protoned formaldehyde ion.The isomerization of C 3H 7O + ion is essentially the reorientation of the two partners [CH 2OH] + and C 2H 4.