Literature DB >> 28424929

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

A A Safonov1, A A Bagaturyants2,3, V A Sazhnikov1.   

Abstract

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.

Entities:  

Keywords:  CIS; Exciplexes; Fluorescence spectra; TDDFT

Year:  2017        PMID： 28424929     DOI： 10.1007/s00894-017-3341-9

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  4 in total

1.  Semiempirical hybrid density functional with perturbative second-order correlation.

Authors:  Stefan Grimme
Journal:  J Chem Phys       Date:  2006-01-21       Impact factor: 3.488

2.  Fluorescence Spectra of (Dibenzoylmethanato)boron Difluoride Exciplexes with Aromatic Hydrocarbons: A Theoretical Study.

Authors:  A A Safonov; A A Bagaturyants; V A Sazhnikov
Journal:  J Phys Chem A       Date:  2015-07-01       Impact factor: 2.781

3.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

Authors:  Stefan Grimme; Jens Antony; Stephan Ehrlich; Helge Krieg
Journal:  J Chem Phys       Date:  2010-04-21       Impact factor: 3.488

4.  Accurate description of van der Waals complexes by density functional theory including empirical corrections.

Authors:  Stefan Grimme
Journal:  J Comput Chem       Date:  2004-09       Impact factor: 3.376
  4 in total
  2 in total

1.  Crossover of positive and negative magnetoconductance in composites of nanosilica glass containing dual transition metal oxides.

Authors:  Subha Samanta; Anupam Maity; Alorika Chatterjee; Saurav Giri; Dipankar Chakravorty
Journal:  RSC Adv       Date:  2021-04-30       Impact factor: 4.036

2.  Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic excimer models.

Authors:  Amy C Hancock; Lars Goerigk
Journal:  RSC Adv       Date:  2022-05-03       Impact factor: 4.036
  2 in total

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