| 溴代作用对竹红菌素分子性质影响的理论研究 |
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| 引用本文： | 易平贵,林瑞森,俞庆森,商志才.溴代作用对竹红菌素分子性质影响的理论研究[J].高等学校化学学报,2001,22(4):626-629. |
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| 作者姓名： | 易平贵 林瑞森 俞庆森 商志才 |
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| 作者单位： | 1. 浙江大学化学系,湘潭工学院化工系,
2. 浙江大学化学系, |
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| 基金项目： | 国家自然科学基金! (批准号 :2 963 3 0 2 0 )资助 |
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| 摘 要： | 用AM1方法对红菌素（包插甲素和乙素）与它们的溴代物进行了量子化学对比计算，得到了生成热，前线轨道能级及偶极矩等，讨论了溴代作用对竹红菌素分子性质的影响。
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| 关 键 词： | 竹红菌素AM1 溴代作用 溴代物 分子性质 光敏色素 生成热 轨道能级 偶极矩 |
| 文章编号： | 0251-0790(2001)04-0626-04 |
Theoretical Study on Effect of Bromination on Molecular Properties of Hypocrelin |
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| YI Ping Gui ,YU Qing Sen ,SHANG Zhi Cai ,LIN Rui Sen.Theoretical Study on Effect of Bromination on Molecular Properties of Hypocrelin[J].Chemical Research In Chinese Universities,2001,22(4):626-629. |
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| Authors: | YI Ping Gui YU Qing Sen SHANG Zhi Cai LIN Rui Sen |
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| Institution: | YI Ping Gui 1,2,YU Qing Sen 1 *,SHANG Zhi Cai 1,LIN Rui Sen 1 |
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| Abstract: | AM1 method has been used to calculate the molecular properties of hypocrellin A, hypocrellin B and their substituted bromine derivatives, such as the heat of formation, HOMO or LUMO energy levels, intramolecular hydrogen bond and dipole moment. The effect of bromination on the properties of hypocrellin molecules has also been discussed. |
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| Keywords: | Hypocrellin AM1 Bromination |
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