Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides

Journal of Computational Chemistry
Ayush K NarsariaF Matthias Bickelhaupt

Abstract

We have evaluated the performance of various density functionals, covering generalized gradient approximation (GGA), global hybrid (GH) and range-separated hybrid (RSH), using time dependent density functional theory (TDDFT) for computing vertical excitation energies against experimental absorption maximum (λmax ) for a set of 10 different core-substituted naphthalene diimides (cNDI) recorded in dichloromethane. The computed excitation in case of GH PBE0 is most accurate while the trend is most systematic with RSH LCY-BLYP compared to λmax . We highlight the importance of including solvent effects for optimal agreement with the λmax . Increasing the basis set size from TZ2P to QZ4P has a negligible influence on the computed excitation energies. Notably, RSH CAMY-B3LYP gave the least error for charge-transfer excitation. The poorest agreement with λmax is obtained with semi-local GGA functionals. Use of the optimally-tuned RSH LCY-BLYP* is not recommended because of the high computational cost and marginal improvement in results.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Jan 6, 2004·Chemical Communications : Chem Comm·Tamotsu HoriuchiSatoshi Uchida
Jul 23, 2004·The Journal of Chemical Physics·Yoshihiro TawadaKimihiko Hirao
Nov 10, 2005·Chemical Reviews·Andreas Dreuw, Martin Head-Gordon
Dec 1, 2005·Journal of the American Chemical Society·Mohammad K NazeeruddinMichael Grätzel
Dec 6, 2006·The Journal of Chemical Physics·Paula Mori-SánchezWeitao Yang
Dec 6, 2006·Chemistry : a European Journal·Pi-Tai Chou, Yun Chi
Aug 28, 2007·The Journal of Physical Chemistry. a·Sérgio Filipe SousaMaria João Ramos
Sep 11, 2007·The Journal of Chemical Physics·Denis JacqueminCarlo Adamo
Sep 25, 2007·The Journal of Organic Chemistry·Cornelia Röger, Frank Würthner
Jan 17, 2008·Chemical Society Reviews·Sheshanath V BhosaleSteven J Langford
Jun 10, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jochen Autschbach
Jan 9, 2010·Annual Review of Physical Chemistry·Roi BaerUlrike Salzner
May 18, 2010·Chemical Communications : Chem Comm·Naomi SakaiStefan Matile
Sep 14, 2010·Chemical Reviews·Anders HagfeldtHenrik Pettersson
Dec 14, 2012·Nature·Hiroki UoyamaChihaya Adachi
Feb 2, 2013·Physical Review Letters·Sivan Refaely-AbramsonLeeor Kronik
Oct 8, 2015·Journal of Computational Chemistry·Joshua R MulderF Matthias Bickelhaupt
Nov 18, 2015·Journal of Chemical Theory and Computation·Olga S BokarevaOliver Kühn
Apr 8, 2014·Journal of Chemical Theory and Computation·Denis JacqueminJochen Autschbach
Mar 13, 2012·Journal of Chemical Theory and Computation·Michael Seth, Tom Ziegler
May 8, 2012·Journal of Chemical Theory and Computation·Leeor KronikRoi Baer
Aug 9, 2011·Journal of Chemical Theory and Computation·Robert SendFilipp Furche
May 11, 2010·Journal of Chemical Theory and Computation·Denis JacqueminCarlo Adamo
Sep 8, 2009·Journal of Chemical Theory and Computation·Denis JacqueminCarlo Adamo
Jan 1, 2008·Journal of Chemical Theory and Computation·Denis JacqueminCarlo Adamo
Dec 25, 2015·Physical Chemistry Chemical Physics : PCCP·Stefanie A MewesFelix Plasser
Aug 3, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Neepa T Maitra
Sep 6, 2017·Journal of Chemical Theory and Computation·Martina RubešováPetr Slavíček
Nov 8, 2017·The Journal of Physical Chemistry. a·Austin L JonesKirk S Schanze
Apr 18, 2018·Advanced Materials·Leeor Kronik, Stephan Kümmel
Dec 6, 2018·Journal of Computational Chemistry·Ayush K NarsariaF Matthias Bickelhaupt

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Citations

Aug 8, 2021·International Journal of Molecular Sciences·Agnieszka LewińskaMaciej Witwicki
Dec 8, 2020·Journal of Chemical Theory and Computation·Bernhard Kretz, David A Egger
Jul 11, 2020·The Journal of Physical Chemistry. a·Jelena BelićLucas Visscher

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Software Mentioned

CAMY
BLYP
COSMO
OLYP
TDDFT
LCY

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