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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。
In this paper, we calculated the probability of C-C backbone bond cleavage of four C_6 aliphatic ketones using the self-programmed linear combination orbital method. Predicted ketone mass spectrometry fragmentation, with the experimental spectrum more in line.