D-3h Al3N: a novel promising ligand for coordination chemistry
文献类型：期刊论文
| 作者 | Li, Nan1,3,4; Luo, Qiong1,2 |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2011-12-01 |
| 卷号 | 130期号:4-6页码:1023-1030 |
| 关键词 | Al3n Binuclear Metallocenes Hetero-decked Sandwich Compound Compound Of Zn(i) |
| ISSN号 | 1432-881X |
| DOI | 10.1007/s00214-011-0986-9 |
| 英文摘要 | Several prior experimental and theoretical studies have been reported on Al3N and have shown that the D (3h) isomer is the global minimum. In this work, we attempt to theoretically design new molecular materials containing the D (3h) Al3N as unit. A novel series of metal complexes with the Al3N ligand, including [(Al3N)K(Al3N)](+) (traditional homo-decked sandwich), [(Al3N)ZnZn(Al3N)](2+) (binuclear metallocene), and [(Al3N)Zn(C5H5)](+) (hetero-decked sandwich), are predicted to be local minima on their corresponding potential hyper surfaces at the B3LYP, B3PW91, and BP86 levels of theory with the 6-311+G(d) basis set. Natural bond orbital and AOMix analyses indicate that the interaction between the metal ions and the Al3N ligands is mostly electrostatic. This fact suggests that the Al3N is a promising ligand for coordination chemistry. |
| 语种 | 英语 |
| WOS记录号 | WOS:000297373800037 |
| 出版者 | SPRINGER |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/72417]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Luo, Qiong |
| 作者单位 | 1.Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China 2.S China Normal Univ, Ctr Computat Quantum Chem, Guangzhou 510631, Guangdong, Peoples R China 3.Beijing Inst Technol, Sch Life Sci, Beijing 100081, Peoples R China 4.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Nan,Luo, Qiong. D-3h Al3N: a novel promising ligand for coordination chemistry[J]. THEORETICAL CHEMISTRY ACCOUNTS,2011,130(4-6):1023-1030. |
| APA | Li, Nan,&Luo, Qiong.(2011).D-3h Al3N: a novel promising ligand for coordination chemistry.THEORETICAL CHEMISTRY ACCOUNTS,130(4-6),1023-1030. |
| MLA | Li, Nan,et al."D-3h Al3N: a novel promising ligand for coordination chemistry".THEORETICAL CHEMISTRY ACCOUNTS 130.4-6(2011):1023-1030. |
入库方式： OAI收割
来源：化学研究所
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