3类由第三/五主族重元素形成化合物中的GaE(E=P,As,Sb)键性质  

Nature of Ga-E(E=P,As,Sb)Bond in Three Types of Compounds Formed by Heavy Group ⅢA/ⅤA Elements

作　　者：钟雨芙 万世昌 李晓艳[1] ZHONG Yufu;WAN Shichang;LI Xiaoyan(College of Chemistry and Materials Science,Hebei Normal University,Hebei Shijiazhuang 050024,China)

机构地区：[1]河北师范大学化学与材料科学学院,河北石家庄050024

出　　处：《河北师范大学学报（自然科学版）》2022年第5期482-487,共6页Journal of Hebei Normal University：Natural Science

基　　金：国家自然科学基金(21973027);河北省自然科学基金(B2020205002);河北师范大学重点基金(L2019Z03)。

摘　　要：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GaE(E=P,As,Sb)键进行了研究.结果表明,类型Ⅰ中的2类GaE键均为σ单键,类型Ⅱ中的GaE键属于双键,包含1个σ键和1个π键;类型Ⅲ中的Ga1E键是σ单键,Ga2E键是双键.类型Ⅰ中的GaE键强度弱于类型Ⅱ和类型Ⅲ中的GaE键;在同类型的化合物中,GaE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,GaE单键为普通共价键,GaE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：给体受体键 含镓磷键化合物 密度泛函理论 量子化学计算 

分 类 号：O641.1[理学—物理化学]