Experimental and theoretical studies on the electronic structure of trisubstituted boroxine

doi:10.1016/j.molstruc.2006.11.069

CORC > 化学研究所 > 中国科学院化学研究所

	Experimental and theoretical studies on the electronic structure of trisubstituted boroxine
	Yao, Li ; Zeng, Xiao-Qing ; Ge, Mao-Fa ; Wang, Dian-Xun
刊名	JOURNAL OF MOLECULAR STRUCTURE
	2007-09-30
卷号	841 期号:1-3 页码:104-109
关键词	Electronic Structure Photoelectron Spectroscopy Trisubstituted Boroxine Theoretical Calculations
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2006.11.069
英文摘要	The electronic Structures of trisubstituted boroxine Me3B3O3 and (Me3O)(3)B3O3 were investigated by using photoelectron Spectroscopy. Ab initio and DFT calculations have been carried out for the assignments of the PE spectra. The experimental first ionization energies of Me3B3O3 and (MeO)(3)B3O3 are 11.42 and 10.78 eV. These correspond to the ionization of the electron from the boron-carbon sigma bonding orbital and the lone pair pi orbital on the oxygen atom out of the boroxine ring, respectively. (C) 2006 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000250034900015
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/60379]
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, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Yao, Li,Zeng, Xiao-Qing,Ge, Mao-Fa,et al. Experimental and theoretical studies on the electronic structure of trisubstituted boroxine[J]. JOURNAL OF MOLECULAR STRUCTURE,2007,841(1-3):104-109.
APA	Yao, Li,Zeng, Xiao-Qing,Ge, Mao-Fa,&Wang, Dian-Xun.(2007).Experimental and theoretical studies on the electronic structure of trisubstituted boroxine.JOURNAL OF MOLECULAR STRUCTURE,841(1-3),104-109.
MLA	Yao, Li,et al."Experimental and theoretical studies on the electronic structure of trisubstituted boroxine".JOURNAL OF MOLECULAR STRUCTURE 841.1-3(2007):104-109.