Absorption and emission spectra of 2, 3-benzobiphenylene—Comparison with pariser-parr-pople SCF-MO-CI calculations
| Autor: | James H. Wharton, Jimmie R. McDonald, Robert V. Nauman |
|---|---|
| Rok vydání: | 1970 |
| Předmět: |
Materials science
Electron Bond order Atomic and Molecular Physics and Optics Spectral line chemistry.chemical_compound chemistry Atomic electron transition Excited state Cyclobutadiene Emission spectrum Physical and Theoretical Chemistry Atomic physics Absorption (electromagnetic radiation) Spectroscopy |
| Zdroj: | Journal of Molecular Spectroscopy. 33:49-60 |
| ISSN: | 0022-2852 |
| DOI: | 10.1016/0022-2852(70)90051-2 |
| Popis: | 2,3-Benzobiphenylene was prepared by a synthetic route starting with α,α,α′,α′-tetrabromo orthoxylene. Its electronic absorption, fluorescence, delayed emission, and fluorescence polarization spectra were experimentally characterized. A semi-empirical SCF-MO-CI method was used to calculate properties associated with the transitions. With the aid of the computation the electronic transitions of 2,3-benzobiphenylene are assigned. A table of ground and excited state bond orders was compiled. Electron densities for filled and unfilled MO's were generated and are presented schematically. By comparison of theory and experiment, 2,3-benzobiphenylene is characterized as a single aromatic system that contains an essentially aromatic four-membered cyclobutadiene ring. |
| Databáze: | OpenAIRE |
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