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(RXNR)_4(X=B,Al,Ga)簇合物的结构与化学键性质 被引量：3

Structure and Chemical Bonding Behavior of (RXNR)_4 (X=B, Al, Ga) Clusters
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摘要 用自洽场理论 (HF)和密度泛函理论 (DFT)的B3LYP方法 ,在 6 311G 水平上 ,首次从理论上研究了 (RXNR) 4(X =B ,Al,Ga ;R =H ,CH3 ,NH2 ,OH)簇合物及其先驱化合物 (RXNR) 2 的几何构型、电子结构和化学键性质 ,并与其异构体及其等电子化合物进行了比较 .结果表明 ,(RBNR) 4为环状骨架结构 ,(RAlNR) 4和 (RGaNR) 4为立方骨架结构 . The optimized geometries, electron structure and bonding behavior of (RXNR) 4 (X=B, Al, Ga; R=H, CH 3, NH 2, OH) and their precursor fragments (RXNR) 2 were investigated by means of self-consistend field (SCF) theory at the HF/6-311G * and density functional theory (DFT) at the B3LYP/6-311G * level. Moreover, the comparsion with their isoelectron compounds has been carried out. The results show that (RXNR) 4 has a ring-sketch structure, while both (RAlNR) 4 and (RGaNR) 4 have cube-sketch ones.
作者 武海顺 张聪杰 许小红 张富强
机构地区 山西师范大学化学系
出处 《化学学报》 SCIE CAS CSCD 北大核心 2002年第4期681-686,共6页 Acta Chimica Sinica
基金 教育部骨干教师计划项目 山西省自然科学基金 山西省留学回国人员基金资助项目
关键词 (RXNR)4立方簇 DFT方法 结构 化学键 自洽场理论 密度泛函理论 RXNR) 4 clusters, DFT method, structure, chemical bond
分类号 O641 [理学—物理化学]
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共引文献9

同被引文献13

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化学学报
2002年 第4期

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