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对丙醇质谱实验结果再次进行研究并根据量子化学计算结果进行解释 ,以 MP2 /6-3 1 G* * //UHF/6-3 1 G* * +ZPE基组对丙醇质谱涉及到的离子构型进行分子轨道计算 ,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 ,指出质谱碎片离子及碎片离子结构 ,解释在质谱图中没有分子离子的原因 .C3 H7O+离子异构化可以形成多种离子 ,包括多种乙烯分子和质子化甲醛离子的配合物 .指出在理论上可以存在 ,而在质谱分析条件下不可能生成的异构体构型 .多个异构反应实质是配位体中 [CH2 OH]+ 和 C2 H4的位置重排 .从量子化学计算得到的结论与实验事实符合
The results of mass spectrometry of propanol were studied again and explained according to the results of quantum chemical calculation. The mass spectra of propanol were analyzed by MP2 / 6-3 1 G * * // UHF / 6-3 1 G * * + ZPE group Ion configuration of the molecular orbital calculation to discuss under the conditions of mass spectrometry, propanol molecular ions and their fragments single molecule reactions: loss of hydrogen, rearrangement, isomerization, cleavage reaction, pointed out that the mass spectrometry fragment ions and fragment ion structure, Explain why there are no molecular ions in the mass spectrum. C3H7O + ion isomerization can form a variety of ions, including a variety of ethylene molecules and protonated formaldehyde ion complexes. Pointed out that in theory can exist, and in mass spectrometry conditions It is impossible to generate the isomer configuration.The multiple isomerization reaction is essentially the rearrangement of the position of [CH2 OH] + and C2 H4 in the ligand.The conclusions drawn from the quantum chemistry calculation are in accordance with the experimental facts