| 溴代作用对竹红菌乙素分子性质影响的量子化学研究 |
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| 引用本文： | 易平贵,刘俊峰,宋和付.溴代作用对竹红菌乙素分子性质影响的量子化学研究[J].化学物理学报,2000,13(4):449-454. |
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| 作者姓名： | 易平贵 刘俊峰 宋和付 |
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| 作者单位： | 湘潭工学院化学工程系 |
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| 摘 要： | 用半经验量子化学方法ＡＭ１和ＰＭ３对竹红菌乙素及其溴代物进行了对比计算，考究了溴代作用对竹红菌乙素分子性质的影响，两种方法所得结果的均表明，溴代作用使分子的生成热、前线轨道能级及偶极矩等参数都有所降低，溴代作用也影响了竹红菌乙素分子内氢健的性质，并能使其对光的吸收产生红移。『
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| 关 键 词： | AM1 PM3 溴代作用 竹红菌乙素 量子化学 |
| 收稿时间： | 9/7/1999 12:00:00 AM |
Study on the Effect of Bromation on Molecular Properties of Hypocrellin by Quantum Chemistry |
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| Yi Pinggui,Liu Junfeng and Song Hefu.Study on the Effect of Bromation on Molecular Properties of Hypocrellin by Quantum Chemistry[J].Chinese Journal of Chemical Physics,2000,13(4):449-454. |
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| Authors: | Yi Pinggui Liu Junfeng and Song Hefu |
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| Institution: | Department of Chemical Engineering,Xiangtan Polytechnic University,Xiangtan 411201,Department of Chemical Engineering,Xiangtan Polytechnic University,Xiangtan 411201,Department of Chemical Engineering,Xiangtan Polytechnic University,Xiangtan 411201 |
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| Abstract: | Thesemi-empirical quantum chemistry method AM1 and PM3 were used to calculate the molecules of hypocrellin B and its substitutes by bromine,the effect of bromation on the properties of hypocrellin B were also investigated.The results which obtained from AM1 and PM3 calculations showed that the heat of formation,HOMO or LUMO energy levels and dipole moment of all isomers of hypocrellin B are all lowed to a certain extent due to bromation.At the same time,the property of intramolecular hydrogen bond is changed and the wavelengths of light absorbed are increased for all substitutes of hypocrellin B by bromine according to AM1 and PM3 calculations. |
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| Keywords: | Hypocrellin AM1 PM3 Bromation |
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