Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models

The Journal of Physical Chemistry. B
Martina De VettaLeticia González

Abstract

The inclusion of solvent effects in the calculation of excited states is vital to obtain reliable absorption spectra and density of states of solvated chromophores. Here we analyze the performance of three classical approaches to describe aqueous solvent in the calculation of the absorption spectra and density of states of pyridine, tropone, and tropothione. Specifically, we compare the results obtained from quantum mechanics/polarizable continuum model (QM/PCM) versus quantum mechanics/molecular mechanics (QM/MM) in its electrostatic-embedding (QM/MMee) and polarizable-embedding (QM/MMpol) fashions, against full-QM computations, in which the solvent is described at the same level of theory as the chromophore. We show that QM/PCM provides very accurate results describing the excitation energies of ππ* and nπ* transitions, the last ones dominated by strong hydrogen-bonding effects, for the three chromophores. The QM/MMee approach also performs very well for both types of electronic transitions, although the description of the ππ* ones is slightly worse than that obtained from QM/PCM. The QM/MMpol approach performs as well as QM/PCM for describing the energy of ππ* states, but it is not able to provide a satisfactory description ...Continue Reading

References

Dec 26, 2001·Chemical Reviews·Modesto Orozco, F. Javier Luque
Feb 19, 2002·Chemical Reviews·Christopher J. Cramer, Donald G. Truhlar
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Nov 10, 2005·Chemical Reviews·Andreas Dreuw, Martin Head-Gordon
Jan 29, 2009·Angewandte Chemie·Hans Martin Senn, Walter Thiel
Sep 17, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Leticia GonzálezLuis Serrano-Andrés
Jul 11, 2014·Journal of the American Chemical Society·Mario Barbatti
Jul 17, 2014·The Journal of Chemical Physics·Felix PlasserAndreas Dreuw
Aug 1, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sandro JurinovichBenedetta Mennucci
Feb 11, 2015·Angewandte Chemie·Juan J NogueiraLeticia González
Aug 12, 2015·The Journal of Physical Chemistry Letters·Elise DumontAntonio Monari
Aug 12, 2015·The Journal of Physical Chemistry Letters·Rafał SzablaRobert W Góra
Jul 9, 2013·Journal of Chemical Theory and Computation·Marco CaricatoVincenzo Barone
Nov 18, 2015·Journal of Chemical Theory and Computation·Csaba DadayClaudia Filippi
Apr 8, 2014·Journal of Chemical Theory and Computation·Stefano CapraseccaBenedetta Mennucci
Jul 9, 2013·Journal of Chemical Theory and Computation·Daniel R Roe, Thomas E Cheatham
Feb 12, 2013·Journal of Chemical Theory and Computation·Bernd Lunkenheimer, Andreas Köhn
Aug 14, 2012·Journal of Chemical Theory and Computation·Felix Plasser, Hans Lischka
Jul 14, 2009·Journal of Chemical Theory and Computation·Carles CurutchetBenedetta Mennucci
Oct 27, 2016·The Journal of Chemical Physics·Tobias Schwabe
Feb 15, 2017·The Journal of Physical Chemistry Letters·Juan J NogueiraVilly Sundström
Jul 1, 2017·Physical Chemistry Chemical Physics : PCCP·Rafał SzablaRobert W Góra

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Citations

Jun 28, 2018·Chemistry : a European Journal·Maria FumanalChantal Daniel
Nov 15, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Martina De VettaLeticia González

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