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海棠果素的化學結構與紫外光譜理論研究

Theoretical Investigation on the Chemical Structure and UV Spectrum of Inophyllum

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摘要


本論文利用半經驗與密度泛函理論計算方法探討瓊崖海棠植物活性成分-海棠果素(Inophyllum)B, C, E幾何優化後的分子結構,包括分子的鍵長、鍵角、兩面角與模擬的紫外光譜圖。研究證實平面化的共軛雙鍵與HOMO-LUMO間的能量差異可用以驗證Inophyllum B具有過濾紫外線的功能。

並列摘要


The molecular geometries, electronic characteristics and UV spectrum have been investigated theoretically by performing semi-empirical and density functional molecular orbital theory calculation on Inophyllum B, C and E existed in Calophyllum Inophyllum Linn plant. We found that the planar conjugated diene and energy gap between HOMO and LUMO could confirm the ability of Inophyllum B to filtrate UV radiation.

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