Citation: Guo Jinchang, Ren Guangming, Miao Changqing. D_4d[Be_n(C₄H₄)₂]^2- and [Be_n(C₄H₄)₂] Li₂ (n=2~8): Sandwich Complexes Containing Beryllium-Beryllium Metal Chain[J]. Chemistry, ;2016, 79(8): 760-767. shu

D_4d[Be_n(C₄H₄)₂]^2- and [Be_n(C₄H₄)₂] Li₂ (n=2~8): Sandwich Complexes Containing Beryllium-Beryllium Metal Chain

1.
Institute of Materials Science and Department of Chemistry, Xinzhou Teachers'University, Xinzhou 034000

Received Date: 19 January 2016
Available Online: 14 March 2016
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A new class of sandwich complexes D_4d[Be_n(C₄H₄)₂]^2- and [Be_n(C₄H₄)₂] Li₂ (n=2~8) containing-Be-Be-chain have been investigated by density functional theory (DFT). The equilibrium geometries, electronic structures, bonding characters, and thermodynamic stabilities of these complexes are studied by both B3LYP and BP86 methods at 6-311+G(d,p) level. These staggered (D_4d) Be_n²⁺ -chain sandwich complexes are all true minima on the potential energy surface. Natural bond orbital (NBO), atom in molecular (AIM) and molecular orbital (MO) analysis for the series of complexes reveal that the Be-Be bonds of the titled complexes are close to covalent σ single bonds, while the bonding between ligands and Be_n²⁺ (n=2~8) nuclear is mainly ionic. Nucleus independent chemical shifts (NICS) values indicate that the aromatic character of C₄H₄²^- rings in D_4d[Be_n(C₄H₄)₂]²^- are well maintained. The lithium salts of stable sandwich complexes[Be_n(C₄H₄)₂] Li₂ (n=2~8) may be prepared by C₄H₄Li₂/C₅H₅^- ligands exchange reaction in future experiments to expand the structural domain of multimental sandwich-type complexes.
- Sandwich,
- Beryllium-Beryllium chain,
- Electronic structure,
- Stability
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

D4d[Ben(C4H4)2]2- and [Ben(C4H4)2] Li2 (n=2~8): Sandwich Complexes Containing Beryllium-Beryllium Metal Chain

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通讯作者: 陈斌, bchen63@163.com

D_4d[Be_n(C₄H₄)₂]^2- and [Be_n(C₄H₄)₂] Li₂ (n=2~8): Sandwich Complexes Containing Beryllium-Beryllium Metal Chain