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Bonding of seven carbonyl groups to a single metal atom: Theoretical study of M(CO)(n) (M = Ti, Zr, Hf; n=7, 6, 5, 4)
Luo, Qiong1,2,3; Li, Qian-Shu1,4; Yu, Zhong Heng3; Xie, Yaoming5,6; King, R. Bruce1,5,6; Schaefer, Henry F., III5,6
2008-06-18
Source PublicationJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
ISSN0002-7863
Volume130Issue:24Pages:7756-7765
AbstractThe equilibrium geometries, thermochemistry, and vibrational frequencies of the homoleptic metal-carbonyls of the group 4 elements, M(CO)(n) (M = Ti, Zr, Hf; n = 7, 6, 5, 4) were predicted using density functional theory. Analogous M(CO)n Structures were found for all three metals. The global minima for the 18-electron M(CO)(7) molecules are all singlet C-3v capped octahedra. The global minima for the 16-electron M(CO)(6) species are triplet M(CO)(6) structures distorted from O-h symmetry to D-3d symmetry. However, the corresponding singlet M(CO)(6) structures lie within 5 kcal/mol of the triplet global minima. The global minima for M(CO), (n = 5, 4) are triplet structures derived from the D-3d distorted octahedral structures of M(CO)(6) by removal of one or two CO groups, respectively. Quintet D-3h trigonal bipyramidal structures for M(CO)(5) and singlet T-d tetrahedral structures for M(CO)(4) are also found, as well as higher energy structures for M(CO)(6) and M(CO)(7) containing a unique CO group bonded to the metal atom through both M-C and M-O bonds. The dissociation energies M(CO)(7) -> M(CO)(6) + CO are substantial, indicating no fundamental problem in bonding seven CO groups to a single metal atom.
DOI10.1021/ja8003655
Indexed BySCI
Language英语
WOS IDWOS:000256671400046
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64028
Collection中国科学院化学研究所
Corresponding AuthorLi, Qian-Shu
Affiliation1.S China Normal Univ, Ctr Computat Quantum Chem, Guangzhou 510631, Guangdong, Peoples R China
2.Cent S Univ, Sch Chem & Chem Engn, Changsha 410083, Peoples R China
3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
4.Beijing Inst Technol, Inst Chem Phys, Beijing 100081, Peoples R China
5.Univ Georgia, Dept Chem, Athens, GA 30602 USA
6.Univ Georgia, Ctr Computat Chem, Athens, GA 30602 USA
Recommended Citation
GB/T 7714
Luo, Qiong,Li, Qian-Shu,Yu, Zhong Heng,et al. Bonding of seven carbonyl groups to a single metal atom: Theoretical study of M(CO)(n) (M = Ti, Zr, Hf; n=7, 6, 5, 4)[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2008,130(24):7756-7765.
APA Luo, Qiong,Li, Qian-Shu,Yu, Zhong Heng,Xie, Yaoming,King, R. Bruce,&Schaefer, Henry F., III.(2008).Bonding of seven carbonyl groups to a single metal atom: Theoretical study of M(CO)(n) (M = Ti, Zr, Hf; n=7, 6, 5, 4).JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,130(24),7756-7765.
MLA Luo, Qiong,et al."Bonding of seven carbonyl groups to a single metal atom: Theoretical study of M(CO)(n) (M = Ti, Zr, Hf; n=7, 6, 5, 4)".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 130.24(2008):7756-7765.
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