A. A. Safonov, A. A. Bagaturyants, V. A. Sazhnikov, Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons, J Mol Model, 2017, 23, 164

Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons

By A. A. Safonov, A. A. Bagaturyants, V. A. Sazhnikov.

 

The applicabilities of various CIS- and TDDFT-based procedures to the calculation of the fluorescence spectra of DBMBF2 exciplexes with aromatic hydrocarbons are analyzed. It is shown that a reasonable agreement between the calculated and experimental fluorescence spectra is obtained when a combined procedure is used. In this combined procedure, the geometries of the exciplexes are optimized beforehand using the CIS method with an empirical dispersion correction, while the exciplex transition energies are calculated at the optimized geometries using the CIS(D) method or the TDDFT approach with double-hybrid B2PLYP and mPW2PLYP functionals.

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