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	Experimental and theoretical study of substituent effects of iodonitrobenzenes
	Yao, Li; Du, Lin; Ge, Maofa; Ma, Chunping; Wang, Dianxun
刊名	Journal of physical chemistry a
	2007-10-11
卷号	111期号:40页码:10105-10110
ISSN号	1089-5639
DOI	10.1021/jp073605r
通讯作者	Ge, maofa(gemaofa@iccas.ac.cn)
英文摘要	The electronic structures and substituent effects of o-, m-, and p-iodonitrobenzene have been studied by ultraviolet photoelectron spectroscopy (ups). the observed bands were interpreted on the basis of empirical arguments and theoretical calculations. the analysis of electronic effects of the donor/acceptor substituent groups is essential for the reliable assignment of the observed photoelectron spectra. the investigation of pi-and n-orbital ionization potentials enabled us to describe the correlation between substituent effects and the relative reactivities of the iodonitrobenzenes. it was found that the energy order of the pi(2) and n(ll) orbitals is reversed as a result of the combined influence of the electron- withdrawing nitro group and the electron-donating iodine atom. distinct changes of the pi and n bands occur in o-iodonitrobenzene. this characteristic depends on the conjugation between the pi orbitals of the benzene ring and the nitro group and the interaction of in-plane lone pairs of iodine and one of the oxygen atoms of the nitro group in the adjacent position. this might contribute to the high reactivity of o-iodonitrobenzene in a number of reactions.
WOS关键词	IONIZATION ELECTRON-SPECTROSCOPY ; PHOTOELECTRON-SPECTRA ; DISUBSTITUTED BENZENES ; 266 NM ; POTENTIALS ; PHOTODISSOCIATION ; DECOMPOSITION ; DERIVATIVES ; COMPLEXES ; RADICALS
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000249987100013
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2380112
专题	中国科学院大学
通讯作者	Ge, Maofa
作者单位	1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable S, 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	Yao, Li,Du, Lin,Ge, Maofa,et al. Experimental and theoretical study of substituent effects of iodonitrobenzenes[J]. Journal of physical chemistry a,2007,111(40):10105-10110.
APA	Yao, Li,Du, Lin,Ge, Maofa,Ma, Chunping,&Wang, Dianxun.(2007).Experimental and theoretical study of substituent effects of iodonitrobenzenes.Journal of physical chemistry a,111(40),10105-10110.
MLA	Yao, Li,et al."Experimental and theoretical study of substituent effects of iodonitrobenzenes".Journal of physical chemistry a 111.40(2007):10105-10110.

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