Synthesis, Molecular Structure and DFT Study of [(dpp-bian)Ga-M(Et2O)3] (M = Li, Na; dpp-bian=1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene)

被引：43
|
作者：
Fedushkin, Igor L. [1 ]
Lukoyanov, Anton N. [1 ]
Fukin, Georgy K. [1 ]
Ketkov, Sergey Yu. [1 ]
Hummert, Markus [2 ]
Schumann, Herbert [3 ]
机构：
[1] Russian Acad Sci, GA Razuvaev Inst Organomet Chem, Nizhnii Novgorod 603950, Russia
[2] Tech Univ Dresden, Inst Angew Photophys, D-01062 Dresden, Germany
[3] Tech Univ Berlin, Inst Chem, D-10623 Berlin, Germany
来源：
CHEMISTRY-A EUROPEAN JOURNAL | 2008年 / 14卷 / 28期
基金：
俄罗斯基础研究基金会;
关键词：
alkali metals; density functional calculations; gallium; metal-metal bonds; N ligands; structure elucidation;
D O I：
10.1002/chem.200801267
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The synthesis and crystal structure of the Ga-Ga bonded compound [(dpp-bian)Ga-Ga(dpp-bian)], containing the diimine ligand in its dianionic form, was evaluated by DFT studies. The studies show that the orbitals HOMO-1 (π) and HOMO-17 (σ) are responsible for the metal-metal bonding, and the LUMO (π) orbital shows bonding character with respect to the Ga-Ga bond. The gallium atoms are coordinated in a distorted trigonal-planar geometry and the ligand arrangement around the respective alkali metal atoms corresponds to a distorted tertahedron. The Ga-N distances is found to be longer , which reflects the difference in the formal oxidation state of Ga atoms. The results also show that the Ga-Li bond arises from the donation of the electron lone pair of Ga to the vacant 2s orbital of the lithium cation.
引用
收藏
页码：8465 / 8468
页数：4
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