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	A comparative study on the bond features in co, cs, and pbs
	Jiao, Chengxiang1; Qin, Zhengbo1; Cong, Ran1; Zheng, Xianfeng1; Cui, Zhifeng1; Xie, Hua2; Tang, Zichao3
刊名	Journal of chemical physics
	2018-12-14
卷号	149期号:22页码:6
ISSN号	0021-9606
DOI	10.1063/1.5067006
通讯作者	Qin, zhengbo(wave0403@163.com) ; Xie, hua(xiehua@dicp.ac.cn) ; Tang, zichao(zctang@xmu.edu.cn)
英文摘要	Covalent and noncovalent interactions dominate most compounds in the condensed phase and gas phase. for a classical diatomic molecule co, it is usually regarded as a triple-bond system with one dative bond. in this work, the photoelectron velocity-map imaging spectra of the cs and pbs anions were first measured. the two interactions have been intuitively understood by a comparative investigation of electrostatic potential (esp) and bond features in co, cs, and pbs. it is suggested that both electrostatic and dative covalent interactions compete in co molecules, while dative covalent interaction prevails in cs molecules and electrostatic interaction dominates in pbs molecules. as a consequence, co has a very small dipole moment (similar to 0.1 d) compared to the large dipole moment in cs (>1.8 d) and pbs (>4 d). it is indicated that the electron affinity value increases with the increasing dipole moment in the order of co < cs < pbs. in addition, intriguing esp with negative bond-ends and positive bond-cylindrical-surface in co is also revealed by comparing with that in cs and pbs. in the latter, the two molecules present opposite esp maps. molecular orbital analyses indicate surprising participation of pb 5d orbitals in the pb-s chemical bonding although pb belongs to main-group elements. further bond analyses using electron localization function, natural resonance theory, and bond order methods suggest that covalence is dominant in cs and ionicity is a major component in pbs, but somewhere in between for co molecules. by a comparative study in this work, the cs molecule is also revealed as a promising ligand molecule for the transition-metal coordination chemical synthesis. published by aip publishing.
WOS关键词	GAUSSIAN-BASIS-SET ; PHOTOELECTRON-SPECTROSCOPY ; VIBRATIONAL FREQUENCIES
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000453254600009
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2372961
专题	大连化学物理研究所
通讯作者	Qin, Zhengbo; Xie, Hua; Tang, Zichao
作者单位	1.Anhui Normal Univ, Anhui Prov Key Lab Optoelect Mat Sci & Technol, Wuhu 241000, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Xiamen Univ, Coll Chem & Chem Engn, Dept Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
推荐引用方式 GB/T 7714	Jiao, Chengxiang,Qin, Zhengbo,Cong, Ran,et al. A comparative study on the bond features in co, cs, and pbs[J]. Journal of chemical physics,2018,149(22):6.
APA	Jiao, Chengxiang.,Qin, Zhengbo.,Cong, Ran.,Zheng, Xianfeng.,Cui, Zhifeng.,...&Tang, Zichao.(2018).A comparative study on the bond features in co, cs, and pbs.Journal of chemical physics,149(22),6.
MLA	Jiao, Chengxiang,et al."A comparative study on the bond features in co, cs, and pbs".Journal of chemical physics 149.22(2018):6.

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