Absorption and fluorescence spectra of heterocyclic isomers from long-range-corrected density functional theory in polarizable continuum approach

The Journal of Physical Chemistry. a
A V Kityk

Abstract

Long-range-corrected (LC) DFT/TDDFT methods may provide adequate description of ground and excited state properties; however, accuracy of such an approach depends much on a range separation (exchange screening) representing adjustable model parameter. Its relation to a size or specific of molecular systems has been explored in numerous studies, whereas the effect of solvent environment is usually ignored during the evaluation of state properties. To benchmark and assess the quality of the LC-DFT/TDDFT formalism, we report the optical absorption and fluorescence emission energies of organic heterocyclic isomers, DPIPQ and PTNA, calculated by LC-BLYP DFT/TDDFT method in the polarizable continuum (PCM) approach. The calculations are compared with the optical absorption and fluorescence spectra measured in organic solvents of different polarity. Despite a considerable structural difference, both dyes exhibit quite similar range separations being somewhat different for the optical absorption and fluorescence emission processes. Properly parametrized LC-BLYP xc-potential well reproduces basic features of the optical absorption spectra including the electronic transitions to higher excited states. The DFT/TDDFT/PCM analysis correctly ...Continue Reading

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Citations

Nov 9, 2012·The Journal of Physical Chemistry. a·Hao-Bo GuoJeremy C Smith
May 17, 2014·The Journal of Chemical Physics·Benjamin KadukTroy Van Voorhis
Aug 26, 2014·The Journal of Physical Chemistry. B·Masahiro HigashiShinji Saito
Jul 10, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Romina BrascaWalter M F Fabian
Oct 19, 2016·Journal of Computational Chemistry·Shintaro MaekawaYasuteru Shigeta
Dec 16, 2016·The Journal of Physical Chemistry. a·Rebecca L GiesekingGeorge C Schatz

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