Structure and Chemical Bonding Behavior of (RXNR)_4 (X = B, Al, Ga) Clusters

Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (4): 681-686. Previous Articles Next Articles

Original Articles

(RXNR)_4(X=B，Al，Ga)簇合物的结构与化学键性质

武海顺;张聪杰;许小红;张富强

山西师范大学化学系,临汾(041004)

发布日期:2002-04-15

Structure and Chemical Bonding Behavior of (RXNR)_4 (X = B, Al, Ga) Clusters

Wu Haishun;Zhang Congjie;Xu Xiaohong;Zhang Fuqiang

Department of Chemistry, Shanxi Normal University,Linfen(041004)

Published:2002-04-15

Abstract

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 comparison 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.

Key words: SELF-CONSISTENT FIELD, CLUSTER COMPOUND, CHEMICAL BONDS, CONFIGURATION

CLC Number:

O641

Cite this article

Wu Haishun;Zhang Congjie;Xu Xiaohong;Zhang Fuqiang. Structure and Chemical Bonding Behavior of (RXNR)_4 (X = B, Al, Ga) Clusters[J]. Acta Chimica Sinica, 2002, 60(4): 681-686.

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(RXNR)_4(X=B，Al，Ga)簇合物的结构与化学键性质

Structure and Chemical Bonding Behavior of (RXNR)_4 (X = B, Al, Ga) Clusters

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