Photoelectron spectroscopy of B4O4-: Dual 3c-4e pi hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters

	Photoelectron spectroscopy of B4O4-: Dual 3c-4e pi hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters
	Tian, Wen-Juan 1; Zhao, Li-Juan 2,3; Chen, Qiang 1; Ou, Ting 1; Xu, Hong-Guang 2; Zheng, Wei-Jun 2; Zhai, Hua-Jin 1,4; Li, Si-Dian 1
刊名	journal of chemical physics
	2015-04-07
卷号	142 期号:13
英文摘要	gas-phase anion photoelectron spectroscopy (pes) is combined with global structural searches and electronic structure calculations at the hybrid becke 3-parameter exchange functional and lee-yang-parr correlation functional (b3lyp) and single-point coupled-cluster with single, double, and perturbative triple excitations (ccsd(t)) levels to probe the structural and electronic properties and chemical bonding of the b4o40/- clusters. the measured pes spectra of b4o4- exhibit a major band with the adiabatic and vertical detachment energies (ade and vde) of 2.64 +/- 0.10 and 2.81 +/- 0.10 ev, respectively, as well as a weak peak with the ade and vde of 1.42 +/- 0.08 and 1.48 +/- 0.08 ev. the former band proves to correspond to the y-shaped global minimum of c-s b4o4- ((2)a '''), with the calculated ade/vde of 2.57/2.84 ev at the ccsd(t) level, whereas the weak band is associated with the second lowest-energy, rhombic isomer of d-2h b4o4- (b-2(2g)) with the predicted ade/vde of 1.43/1.49 ev. both anion structures are planar, featuring a b atom or a b2o2 core bonded with terminal bo and/or bo2 groups. the same y-shaped and rhombic structures are also located for the b4o4 neutral cluster, albeit with a reversed energy order. bonding analyses reveal dual three-center four-electron (3c-4e) pi hyperbonds in the y-shaped b4o40/- clusters and a four-center four-electron (4c-4e) pi bond, that is, the so-called o-bond in the rhombic b4o40/- clusters. this work is the first experimental study on a molecular system with an o-bond. (c) 2015 aip publishing llc.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	ab-initio ; electronic-structure ; gas-phase ; analogs ; chemistry ; isomers ; oxygen ; antiaromaticity ; approximation ; aromaticity
收录类别	SCI
语种	英语
WOS记录号	WOS:000352646300024
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146171]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Shanxi Univ, Inst Mol Sci, Nanocluster Lab, Taiyuan 030006, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.Shanxi Univ, State Key Lab Quantum Opt & Quantum Opt Devices, Taiyuan 030006, Peoples R China
推荐引用方式 GB/T 7714	Tian, Wen-Juan,Zhao, Li-Juan,Chen, Qiang,et al. Photoelectron spectroscopy of B4O4-: Dual 3c-4e pi hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters[J]. journal of chemical physics,2015,142(13).
APA	Tian, Wen-Juan.,Zhao, Li-Juan.,Chen, Qiang.,Ou, Ting.,Xu, Hong-Guang.,...&Li, Si-Dian.(2015).Photoelectron spectroscopy of B4O4-: Dual 3c-4e pi hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters.journal of chemical physics,142(13).
MLA	Tian, Wen-Juan,et al."Photoelectron spectroscopy of B4O4-: Dual 3c-4e pi hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters".journal of chemical physics 142.13(2015).