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分子轨道法在C₆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 C₆ Aliphatic Ketones

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【Author】 Chen Zhou Cai Yuan-Ba Chen Zhen-Tao (Fujian Institute of Research on the Structure of Matter, Academia Sinica)

【机构】中国科学院福建物质结构研究所；中国科学院福建物质结构研究所福州；福州；福州；

【摘要】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C₆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。更多还原

【Abstract】 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.更多还原