分子轨道法在C_6脂肪酮异构体电离碎裂过程中的应用

Application of Molecular Orbital Method to Ionizing Fragmentation Processes in Isomers of C_6 Aliphatic Ketones

本文利用自编的成键轨道线性组合分子轨道法计算程序对四个C_6脂肪酮的C—C骨架键断裂几率进行理论计算。预测了酮的质谱碎裂,与实验谱图比较符合。

A self-edited LCBO-MO calculated program has been used for the calculation of cleavage probabilities of skeleton C-C bonds in four C6 aliphatic ketones.The probable fragments of the ketones are predicted. Theoretical results are in good agreement with the MS data for isomers of four C6 aliphatic ketones.