Fluorescence Spectra of (Dibenzoylmethanato)boron Difluoride Exciplexes with Aromatic Hydrocarbons: A Theoretical Study.
| Autor: | Safonov AA; †Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, Moscow, 119421 Russia., Bagaturyants AA; †Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, Moscow, 119421 Russia.; ‡National Research Nuclear University 'MIFI', Kashirskoe sh. 31, Moscow, 115409 Russia., Sazhnikov VA; †Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, Moscow, 119421 Russia. |
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| Jazyk: | angličtina |
| Zdroj: | The journal of physical chemistry. A [J Phys Chem A] 2015 Jul 23; Vol. 119 (29), pp. 8182-7. Date of Electronic Publication: 2015 Jul 01. |
| DOI: | 10.1021/acs.jpca.5b03519 |
| Abstrakt: | An approach is proposed for the quantum-chemical calculation of the structure and fluorescence spectra of exciplexes. The procedure involves the geometry optimization of exciplexes using the CIS method with empirical dispersion correction (CIS-D) and the subsequent single-point calculation of the transition energy using the CIS method with perturbative correction for double excitations (CIS(D)). Calculated fluorescence band positions for exciplexes of (dibenzoylmethanato)boron difluoride with substituted benzenes are in reasonable agreement with the experimental data. |
| Databáze: | MEDLINE |
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