DICP OpenIR
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
Corresponding AuthorQin, Zhengbo(wave0403@163.com) ; Xie, Hua(xiehua@dicp.ac.cn) ; Tang, Zichao(zctang@xmu.edu.cn)
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2018-12-14
ISSN0021-9606
DOI10.1063/1.5067006
Volume149Issue:22Pages:6
Funding ProjectNational Natural Science Foundation of China[21873003] ; National Natural Science Foundation of China[21503003] ; National Natural Science Foundation of China[11674003] ; National Natural Science Foundation of China[21473193] ; National Natural Science Foundation of China[61475001] ; Anhui Natural Science Foundation[1608085QA10] ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase)[U1501501] ; Super Computation Center of Shenzhen
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Anhui Natural Science Foundation ; Anhui Natural Science Foundation ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Super Computation Center of Shenzhen ; Super Computation Center of Shenzhen ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Anhui Natural Science Foundation ; Anhui Natural Science Foundation ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Super Computation Center of Shenzhen ; Super Computation Center of Shenzhen ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Anhui Natural Science Foundation ; Anhui Natural Science Foundation ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Super Computation Center of Shenzhen ; Super Computation Center of Shenzhen ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Anhui Natural Science Foundation ; Anhui Natural Science Foundation ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Super Computation Center of Shenzhen ; Super Computation Center of Shenzhen
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordGAUSSIAN-BASIS-SET ; PHOTOELECTRON-SPECTROSCOPY ; VIBRATIONAL FREQUENCIES
AbstractCovalent 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.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Anhui Natural Science Foundation ; Anhui Natural Science Foundation ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Super Computation Center of Shenzhen ; Super Computation Center of Shenzhen ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Anhui Natural Science Foundation ; Anhui Natural Science Foundation ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Super Computation Center of Shenzhen ; Super Computation Center of Shenzhen ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Anhui Natural Science Foundation ; Anhui Natural Science Foundation ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Super Computation Center of Shenzhen ; Super Computation Center of Shenzhen ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Anhui Natural Science Foundation ; Anhui Natural Science Foundation ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) ; Super Computation Center of Shenzhen ; Super Computation Center of Shenzhen
WOS IDWOS:000453254600009
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166399
Collection中国科学院大连化学物理研究所
Corresponding AuthorQin, Zhengbo; Xie, Hua; Tang, Zichao
Affiliation1.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
Recommended Citation
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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