期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
3类由第三/五主族重元素形成化合物中的Ga-E(E=P,As,Sb)键性质
- (河北师范大学 化学与材料科学学院，河北 石家庄 050024)
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DOI：10.13763/j.cnki.jhebnu.nse.202203017
Nature of Ga-E(E=P,As,Sb) Bond in Three Types of Compounds Formed by Heavy Group ⅢA/ⅤA Elements
摘要/Abstract
采用量子化学计算方法对3类由第三/五主族重元素形成化合物中的Ga-E(E=P，As，Sb)键进行了研究. 结果表明，类型Ⅰ中的2类Ga-E键均为σ单键，类型Ⅱ中的Ga-E键属于双键，包含1个σ键和1个π键；类型Ⅲ中的Ga1-E键是σ单键，Ga2-E键是双键. 类型Ⅰ中的Ga-E键强度弱于类型Ⅱ和类型Ⅲ中的Ga-E键；在同类型的化合物中，Ga-E键按E=P，As，Sb的顺序逐渐减弱. 电子密度拓扑分析和自然键轨道分析均显示，Ga-E单键为普通共价键，Ga-E双键为给体-受体键，其中Ga为电子受体，E为电子给体. 类型Ⅱ和类型Ⅲ中的Ga原子接受电子的能力更强. 研究结果有助于深入理解此类化合物的性质，能够为更好地利用此类化合物提供理论依据.
The Ga-E(E=P, As, Sb) bonds in three types of compounds formed from the third/fifth major group heavy elements have been studied by quantum chemical calculation. The results show that the two types of Ga-E bonds in the type Ⅰ compounds are σ single bonds, the Ga-E bonds in the type Ⅱ compounds are double bonds, consisting one σ bond and one π bond. In the type Ⅲ compounds, Ga1-E bonds are σ single bonds, whereas Ga2-E bonds are double bonds. The strength of Ga-E bonds in type Ⅰ compounds is weaker than that in types Ⅱ and Ⅲ compounds. In the same type of compounds, the Ga-E bonds become weaker in the sequence of E=P, As, Sb. Both the topological analysis of electron density and molecular orbital analysis results show that the Ga-E single bonds are covalent, while Ga-E double bonds are donor-acceptor bonds, in which the Ga is the electron acceptor and E is the electron acceptor. The electron acceptability of Ga atoms in types Ⅱ and Ⅲ compounds is stronger than that in type Ⅰ compounds. The results are helpful to understand the properties of these compounds, and can provide theoretical basis for further applications.
关键词
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