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The first nonmetal-centered binuclear sandwich-like complexes based on the tetraatomic species E-4(2-) (E = N, P, As, Sb, Bi) and boron atoms
Wang, Congzhi1; Zhang, Xiuhui1,2; Ge, Maofa2; Li, Qianshu3,4
2011
Source PublicationNEW JOURNAL OF CHEMISTRY
ISSN1144-0546
Volume35Issue:11Pages:2527-2533
AbstractThe first nonmetal-centered binuclear sandwich-like complexes, B-2(eta(4)-E-4)(2) (E = CMe, N, P, As, Sb, Bi; Me = CH3), have been investigated by density functional theory (DFT) to explore whether the nonmetal element can be at the center to form stable sandwich-like complexes. The stable conformer for each species is the D-4d staggered one, in which there exists strong interaction between the two boron atoms. Natural bonding orbital (NBO) analysis indicates that the boron-boron bonds are all sigma single bonds, which are predicted to be derived mostly from the s and p(z) orbitals of the boron atoms. The boron-boron bond dissociation energies are higher than that of the Zn-Zn bond in the synthesized complex Cp*ZnZnCp* (Cp* = C5Me5; Me = CH3) suggesting that these nonmetal-centered sandwich-like complexes may be synthesized in future experiments. According to the energy decomposition analysis (EDA), the boron-boron bond is much weaker than the boron-ligand bond and the ability of the E-4(2-) ligands to stabilize the boron-boron bonds is in the order of N-4(2-) > P-4(2-) > As-4(2-) > Sb-4(2-) > Bi-4(2-). Nucleus-independent chemical shift (NICS) values reveal that E-4(2-) (E = CMe, N, P, As, Sb) rings of B-2(eta(4)-E-4)(2) exhibit characteristics of pi aromaticity at 1.0 angstrom above the ring center, whereas Bi-4(2-) rings of B-2(eta(4)-Bi-4)(2) possess antiaromaticity. In addition, the differences in the bonding nature between the nonmetal-centered and metal-centered binuclear sandwich-like complexes were also investigated. In these nonmetal-centered complexes B-2(eta(4)-E-4)(2), the interactions between the boron atoms and the E(4)(2-)ligands are more than half covalent, while in the metal-centered binuclear sandwich-like complexes, the metal-ligand interactions are mainly ionic.
DOI10.1039/c1nj20529c
Indexed BySCI
Language英语
WOS IDWOS:000296204900019
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/72958
Collection中国科学院化学研究所
Corresponding AuthorZhang, Xiuhui
Affiliation1.Beijing Inst Technol, Dept Chem, Minist Educ China, Key Lab Cluster Sci, Beijing 100081, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
3.Beijing Inst Technol, Inst Chem Phys, Beijing 100081, Peoples R China
4.S China Normal Univ, Ctr Computat Quantum Chem, Guangzhou 510631, Guangdong, Peoples R China
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GB/T 7714
Wang, Congzhi,Zhang, Xiuhui,Ge, Maofa,et al. The first nonmetal-centered binuclear sandwich-like complexes based on the tetraatomic species E-4(2-) (E = N, P, As, Sb, Bi) and boron atoms[J]. NEW JOURNAL OF CHEMISTRY,2011,35(11):2527-2533.
APA Wang, Congzhi,Zhang, Xiuhui,Ge, Maofa,&Li, Qianshu.(2011).The first nonmetal-centered binuclear sandwich-like complexes based on the tetraatomic species E-4(2-) (E = N, P, As, Sb, Bi) and boron atoms.NEW JOURNAL OF CHEMISTRY,35(11),2527-2533.
MLA Wang, Congzhi,et al."The first nonmetal-centered binuclear sandwich-like complexes based on the tetraatomic species E-4(2-) (E = N, P, As, Sb, Bi) and boron atoms".NEW JOURNAL OF CHEMISTRY 35.11(2011):2527-2533.
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