A HeI photoelectron spectroscopy and theoretical study of 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine

doi:10.1016/j.molstruc.2007.02.010

CORC > 化学研究所 > 中国科学院化学研究所

	A HeI photoelectron spectroscopy and theoretical study of 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine
	Yin, Shi 1,2; Yao, Li 1,2; Zeng, Xiao-Qing 1,2; Li, Man-Yu 1,2; Ge, Mao-Fa 1
刊名	JOURNAL OF MOLECULAR STRUCTURE
	2008-01-15
卷号	872 期号:1 页码:24-29
关键词	Hei Photoelectron Spectroscopy Ionization Energy Ovgf Substituent Effect
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2007.02.010
英文摘要	The electronic structures Of C4H2Cl2N2 isomers have been studied by He] photoelectron spectroscopy (PES) combined with the outer valence Green's function (OVGF) calculations at 6-311++G(d,p) basis sets. The vertical first ionization potentials for 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine are determined to be 9.93, 9.89, 10.45 and 10.07 eV, respectively, and the PE spectra were assigned based on molecular orbital analysis and by comparison with related compounds. The effects of chlorine substituent and different positions of nitrogen atoms in these C4H2Cl2N2 isomers have been carefully analyzed by comparing the C4H2Cl2N2 isomers with their matrixes (pyrazine, pyridazine, pyrimidine). The inductive effect of chlorine substituent leads to the stabilization of the nitrogen lone pair orbitals. The resonance effect predominates over the inductive effect, and the consequence is the destabilization of the pi orbitals. Owing to the different positions, the effects of nitrogen atoms are different and lead to the different sequence of pi orbitals. (c) 2007 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000253100900004
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/64955]
专题	中国科学院化学研究所
通讯作者	Ge, Mao-Fa
作者单位	1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Yin, Shi,Yao, Li,Zeng, Xiao-Qing,et al. A HeI photoelectron spectroscopy and theoretical study of 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,872(1):24-29.
APA	Yin, Shi,Yao, Li,Zeng, Xiao-Qing,Li, Man-Yu,&Ge, Mao-Fa.(2008).A HeI photoelectron spectroscopy and theoretical study of 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine.JOURNAL OF MOLECULAR STRUCTURE,872(1),24-29.
MLA	Yin, Shi,et al."A HeI photoelectron spectroscopy and theoretical study of 2,6-dichloropyrazine, 2,3-dichloropyrazine, 4,6-dichloropyrimidine and 3,6-dichloropyridazine".JOURNAL OF MOLECULAR STRUCTURE 872.1(2008):24-29.