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采用量子化学密度泛函理论在B3LYP/6-311++G**水平上对广藿香酮在甲醇溶液中可能存在的异构体电子结构和紫外光谱性质进行了理论研究。结果表明:(1)广藿香酮可能稳定存在的酮式、单醇式、双醇式3类异构体共计10个;其中Ⅰ、Ⅴ、Ⅵ分别为上述3类异构体中的相对稳定构型。在所有异构体中,单醇式异构体Ⅴ为最稳定构型,为天然存在的广藿香酮的分子结构,与实验结论一致。(2)计算获得了异构体Ⅴ在甲醇溶液中的紫外吸收数据,与实验值吻合较好。296nm处的吸收峰来源于分子中的HOMO→LUMO的π–π*电子跃迁(占100%);223nm处的吸收峰主要来源于分子中的HOMO→LUMO+1的π–π*电子跃迁(占74%)
Quantum chemical density functional theory at B3LYP / 6-311 ++ G ** levels of patchoulen ketone in methanol solution may exist in the electronic structure and UV spectroscopy properties of a theoretical study. The results showed that: (1) a total of 10 keto, mono-ol and diol-type isomers of patchouli ketone may exist stably. Among them, Ⅰ, Ⅴ and Ⅵ are the relative contents of the three isomers Stable configuration. Among all the isomers, the monol alcohol isomer V is the most stable configuration and is the molecular structure of naturally occurring patchoulenone, consistent with the experimental conclusion. (2) The UV absorbance data of isomer V in methanol solution were calculated, which is in good agreement with the experimental data. The absorption peak at 296 nm originated from the π-π * electron transition (100%) of HOMO → LUMO in the molecule; the absorption peak at 223 nm mainly originated from the HOMO → π-π * electron transition of LUMO + 1 Accounting for 74%)