Experimental and theoretical studies on the electronic structure of trisubstituted boroxine

The electronic structures of trisubstituted boroxine Me 3B 3O 3 and (MeO) 3B 3O 3 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 Me 3B 3O 3 and (MeO) 3B 3...

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Bibliographic Details
Published in:Journal of molecular structure 2007-09, Vol.841 (1), p.104-109
Main Authors: Yao, Li, Zeng, Xiao-Qing, Ge, Mao-Fa, Wang, Dian-Xun
Format: Article
Language:English
Subjects:
Electronic structure
Photoelectron spectroscopy
Theoretical calculations
Trisubstituted boroxine
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Summary:The electronic structures of trisubstituted boroxine Me 3B 3O 3 and (MeO) 3B 3O 3 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 Me 3B 3O 3 and (MeO) 3B 3O 3 are 11.42 and 10.78 eV. These correspond to the ionization of the electron from the boron–carbon σ bonding orbital and the lone pair π orbital on the oxygen atom out of the boroxine ring, respectively.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2006.11.069