Ligand-Induced Tuning of the Electronic Structure of Rhombus Tetraboron Cluster

Zhao, Ya1,2; Wang, Tiantong2,3; Wang, Chong2,3; Zhang, Zhaoyan2,3; Zheng, Huijun2,3; Jiang, Shuai1,2; Yan, Wenhui2,3; Xie, Hua2; Li, Gang2; Yang, Jiayue2; Wu, Guorong2; Zhang, Weiqing2; Dai, Dongxu2; Zheng, Xiucheng1; Fan, Hongjun2; Jiang, Ling2; Yang, Xueming2,4; Zhou, Mingfei5

2022-03-01

10.1002/cphc.202200060

CHEMPHYSCHEM   影响因子和分区

1439-4235

1439-7641

A neutral boron carbonyl complex B-4(CO)(3) is generated in the gas phase and is characterized by infrared plus vacuum ultraviolet (IR+VUV) two-color ionization spectroscopy and quantum chemical calculations. The complex is identified to have a planar C-2v structure with three CO ligands terminally coordinated to a rhombus B-4 core. It has a closed-shell singlet ground state that correlates to an excited state of B-4. Bonding analyses on B-4(CO)(3) as well as the previously reported B-4 and B-4(CO)(2) indicate that the electronic structure of rhombus tetraboron cluster changes from a close-shell singlet to an open-shell singlet in B-4(CO)(2) and to a close-shell singlet in B-4(CO)(3), demonstrating that the electronic structures of boron clusters can be effectively tuned via sequential CO ligand coordination.

infrared spectroscopy bond theory electronic structure cluster compound carbon monoxide

SCI ; EI

英语

其他

National Natural Science Foundation of China[22125303,92061203,92061114,21976049,21688102] ; Strategic Priority Research Program of Chinese Academy of Sciences (CAS)[XDB17000000] ; International Partnership Program of CAS[121421KYSB20170012] ; CAS[GJJSTD20190002] ; K. C. Wong Education Foundation[GJTD-2018-06] ; Dalian Institute of Chemical Physics (DICP)["DCLS201701","DCLS201702"]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000769634900001

WILEY-V C H VERLAG GMBH

20221111800723

Carbon monoxide ; Chemical bonds ; Electronic structure ; Excited states ; Ground state ; Ionization of gases ; Ligands ; Quantum chemistry ; Shells (structures)

Structural Members and Shapes:408.2 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Inorganic Compounds:804.2 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

CHEMISTRY

Web of Science

1.Zhengzhou Univ, Coll Chem, Zhengzhou 450001, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Fudan Univ, Dept Chem, Collaborat Innovat Ctr Chem Energy Mat, Shanghai Key Lab Mol Catalysis & Innovat Mat, Shanghai 200433, Peoples R China
4.Southern Univ Sci & Technol, Dept Chem, Shenzhen 518055, Peoples R China
5.Univ Chinese Acad Sci, 19 Yuquan Rd, Beijing 100049, Peoples R China

Zhao, Ya,Wang, Tiantong,Wang, Chong,et al. Ligand-Induced Tuning of the Electronic Structure of Rhombus Tetraboron Cluster[J]. CHEMPHYSCHEM,2022,23.

Zhao, Ya.,Wang, Tiantong.,Wang, Chong.,Zhang, Zhaoyan.,Zheng, Huijun.,...&Zhou, Mingfei.(2022).Ligand-Induced Tuning of the Electronic Structure of Rhombus Tetraboron Cluster.CHEMPHYSCHEM,23.

Zhao, Ya,et al."Ligand-Induced Tuning of the Electronic Structure of Rhombus Tetraboron Cluster".CHEMPHYSCHEM 23(2022).