The nature of the gallium-gallium triple bond
文献类型：期刊论文
| 作者 | Xie, JM; Grev, RS; Gu, JD ; Schaefer, HF; Schleyer, PV; Su, JR; Li, XW; Robinson, GH
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| 刊名 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
 |
| 出版日期 | 1998-04-22 |
| 卷号 | 120期号:15页码:3773-3780 |
| ISSN号 | 0002-7863 |
| 文献子类 | Article |
| 英文摘要 | To simulate and help interpret the nature of the newly synthesized Ga2R2Na2 molecule with bulky groups, ab initio and density functional quantum mechanical methods were applied to study the structures and bonding of the model [HGaGaH](2-), [H2GaGaH2](2-), and [H3CGaGaCH3](2-) dianions, as well as the neutral Na-2[H2GaGaH2], Na-2[H3CGaGaCH3], Ga2H2, and Ga2H3 species. Basis sets of triple-zeta plus double polarization quality augmented with diffuse functions were employed. No general bond length-bond order relationship is found. Bending from linearity of the acetylene analogues increases the GaGa separation more than the bond order is decreased. The GaGa bonding in the experimental molecule is concluded to be between triple and double in character despite the relatively long bond length. |
| WOS关键词 | DENSITY-FUNCTIONAL ENERGY ; ANALYTIC 2ND DERIVATIVES ; BASIS SETS ; ATOMS |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000073366000029 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274845]  |
| 专题 | 新药研究国家重点实验室 中科院受体结构与功能重点实验室 |
| 通讯作者 | Xie, JM |
| 作者单位 | 1.Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA 2.Univ Georgia, Dept Chem, Athens, GA 30602 USA 3.Univ Kentucky, Dept Chem, Lexington, KY 40506 USA 4.Acad Sinica, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xie, JM,Grev, RS,Gu, JD,et al. The nature of the gallium-gallium triple bond[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,1998,120(15):3773-3780. |
| APA | Xie, JM.,Grev, RS.,Gu, JD.,Schaefer, HF.,Schleyer, PV.,...&Robinson, GH.(1998).The nature of the gallium-gallium triple bond.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,120(15),3773-3780. |
| MLA | Xie, JM,et al."The nature of the gallium-gallium triple bond".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 120.15(1998):3773-3780. |
入库方式： OAI收割
来源：上海药物研究所
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