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Study on the Effect of Bromation on Molecular Properties of Hypocrellin by Quantum Chemistry
Yi Pinggui, Liu Junfeng, Song Hefu
Department of Chemical Engineering,Xiangtan Polytechnic University,Xiangtan 411201
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.
Key words:  Hypocrellin,AM1,PM3,Bromation
FundProject:
溴代作用对竹红菌乙素分子性质影响的量子化学研究
易平贵, 刘俊峰, 宋和付
湘潭工学院化学工程系湘潭 411201
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,考察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键的性质,并能使其对光的吸收产生红移。
关键词:  竹红菌素  AM1  PM3  溴代作用
DOI:10.1088/1674-0068/13/4/449-454
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