D-3h Al3N: a novel promising ligand for coordination chemistry
Li, Nan1,3,4; Luo, Qiong1,2
AbstractSeveral 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.
KeywordAl3n Binuclear Metallocenes Hetero-decked Sandwich Compound Compound Of Zn(i)
Indexed BySCI
WOS IDWOS:000297373800037
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorLuo, Qiong
Affiliation1.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
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li, Nan]'s Articles
[Luo, Qiong]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li, Nan]'s Articles
[Luo, Qiong]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li, Nan]'s Articles
[Luo, Qiong]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.