ICCAS OpenIR
Experimental and quantum chemical study on XNCS to XSCN (X = Cl, Br) isomerization reactions
Zeng, YL; Zheng, SJ; Meng, LP; Wang, DX
2004-06-28
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume62Issue:12Pages:1101-1109
AbstractThe photoelectron spectra (PES) of ClSCN and BrSCN have been recorded and Outer Valence Green's Function (OVGF) calculations give quite good results in ionization potential energies. The ionization potential energies of ClNCS and BrNCS have been predicted by OVGF calculations. The isomerization reactions XNCS-->XSCN (X = cl, Br) have been computed by B3LYP/6-311 + + G(2df) and the four-membered ring transition states are optimized. The breakage and formation of the chemical bonds in the reactions have been discussed by the topological analysis method of electronic density, and the calculated results show that there is a transitional structure of three-membered ring on both of the isomerization reaction paths. The "energy transition state" and the "structure transition state" in both of the studied reactions have been found.
KeywordHalogen Thiocyante Photoelectron Spectroscopy (Pes) Topological Analysis Of Electronic Density Structure Transition State
Indexed BySCI
Language英语
WOS IDWOS:000222218900003
PublisherSCIENCE CHINA PRESS
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/82316
Collection中国科学院化学研究所
Corresponding AuthorZeng, YL
Affiliation1.Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100039, Peoples R China
2.Hebei Normal Univ, Inst Computat Quantum Chem, Shijiazhuang 050091, Peoples R China
3.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Zeng, YL,Zheng, SJ,Meng, LP,et al. Experimental and quantum chemical study on XNCS to XSCN (X = Cl, Br) isomerization reactions[J]. ACTA CHIMICA SINICA,2004,62(12):1101-1109.
APA Zeng, YL,Zheng, SJ,Meng, LP,&Wang, DX.(2004).Experimental and quantum chemical study on XNCS to XSCN (X = Cl, Br) isomerization reactions.ACTA CHIMICA SINICA,62(12),1101-1109.
MLA Zeng, YL,et al."Experimental and quantum chemical study on XNCS to XSCN (X = Cl, Br) isomerization reactions".ACTA CHIMICA SINICA 62.12(2004):1101-1109.
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