Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons
Тип публикации: Journal Article
Дата публикации: 2017-04-20
scimago Q3
wos Q3
БС2
SJR: 0.376
CiteScore: 3.8
Impact factor: 2.5
ISSN: 16102940, 09485023
PubMed ID:
28424929
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Computational Theory and Mathematics
Краткое описание
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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Safonov A. A. et al. Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons // Journal of Molecular Modeling. 2017. Vol. 23. No. 5. 164
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Safonov A. A., Bagaturyants A. A., Sazhnikov V. A. Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons // Journal of Molecular Modeling. 2017. Vol. 23. No. 5. 164
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TY - JOUR
DO - 10.1007/s00894-017-3341-9
UR - https://doi.org/10.1007/s00894-017-3341-9
TI - Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons
T2 - Journal of Molecular Modeling
AU - Safonov, A A
AU - Bagaturyants, A A
AU - Sazhnikov, V A
PY - 2017
DA - 2017/04/20
PB - Springer Nature
IS - 5
VL - 23
PMID - 28424929
SN - 1610-2940
SN - 0948-5023
ER -
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@article{2017_Safonov,
author = {A A Safonov and A A Bagaturyants and V A Sazhnikov},
title = {Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons},
journal = {Journal of Molecular Modeling},
year = {2017},
volume = {23},
publisher = {Springer Nature},
month = {apr},
url = {https://doi.org/10.1007/s00894-017-3341-9},
number = {5},
pages = {164},
doi = {10.1007/s00894-017-3341-9}
}