ICCAS OpenIR
D-3h Al3N: a novel promising ligand for coordination chemistry
Li, Nan1,3,4; Luo, Qiong1,2
2011-12-01
Source PublicationTHEORETICAL CHEMISTRY ACCOUNTS
ISSN1432-881X
Volume130Issue:4-6Pages:1023-1030
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)
DOI10.1007/s00214-011-0986-9
Indexed BySCI
Language英语
WOS IDWOS:000297373800037
PublisherSPRINGER
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/72418
Collection中国科学院化学研究所
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.
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