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 |
通讯作者 | Ge, mao-fa(gemaofa@iccas.ac.cn) |
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. |
WOS关键词 | VIBRATIONAL-SPECTRA ; CORRELATION-ENERGY ; GASEOUS BOROXINE ; DERIVATIVES ; MODEL ; RINGS ; ACID ; POLARIZABILITY ; ANISOTROPIES ; AROMATICITY |
WOS研究方向 | Chemistry |
WOS类目 | Chemistry, Physical |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000250034900015 |
内容类型 | 期刊论文 |
URI标识 | http://www.corc.org.cn/handle/1471x/2380037 |
专题 | 中国科学院大学 |
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. |
个性服务 |
查看访问统计 |
相关权益政策 |
暂无数据 |
收藏/分享 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论