| 多溴苊烯化合物的分子结构和热力学性质 |
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| 引用本文： | 曾小兰,陈慧娟,史艳艳.多溴苊烯化合物的分子结构和热力学性质[J].计算机与应用化学,2011,28(9). |
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| 作者姓名： | 曾小兰 陈慧娟 史艳艳 |
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| 作者单位： | 信阳师范学院化学化工学院,河南,信阳,464000 |
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| 基金项目： | 河南省教育厅自然科学研究项目(2009A150022); 信阳师范学院青年骨干教师资助计划项目 |
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| 摘 要： | 多溴苊烯是潜在的一类有机污染物,本文采用密度泛函理论在B3LYP/6-311G**水平上,优化这类化合物的分子几何结构135个,获得它们在理想气态的一些热力学性质的数值,研究这些性质与取代的溴原子数目和位置的关系,根据各异构体的标准生成Gibbs自由能的相对大小,求出它们热力学稳定性的顺序。结果表明:大部分多溴苊烯分子具有平面的几何构型。最稳定及最不稳定异构体的△_fH~θ及△_fG~θ,都随Br原子数目增加而逐渐增加。溴原子数目相同的△_fH~θ和△_fG~θ与溴原子的取代位置有很大的关系,其相对稳定性由分子内Br…Br核排斥作用的强弱而决定。
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| 关 键 词： | 多溴苊烯 分子结构 热力学性质 相对稳定性 密度泛函理论 |
Molecular structures and thermodynamic properties of polybrominated acenaphthylene compounds |
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| Zeng Xiaolan,Chen Huijuan,Shi Yanyan.Molecular structures and thermodynamic properties of polybrominated acenaphthylene compounds[J].Computers and Applied Chemistry,2011,28(9). |
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| Authors: | Zeng Xiaolan Chen Huijuan Shi Yanyan |
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| Affiliation: | Zeng Xiaolan~*,Chen Huijuan and Shi Yanyan (College of Chemistry and Chemical Engineering,Xinyang Normal University,Xinyang,464000,Henan,China) |
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| Abstract: | Polybrominated acenaphthylene(PBAC) compounds are one type of latent chemical pollutants,of which thermodynamic properties,however, have not been reported.In this article,molecular geometric structures of 135 PBAC compounds were optimized using density functional theory(DFT) at the B3LYP/6-311G** level and some thermodynamic properties of them in the ideal gas state were calculated.The relations of these thermodynamic properties with the number and position of bromine atoms were also explored,from which the... |
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| Keywords: | polybrominated acenaphthylenes(PBACs) molecular structures thermodynamic properties relative stability density functional theory(DFT) |
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