Computational Photophysics in the Presence of an Environment

Annual Review of Physical Chemistry
Juan J Nogueira, Leticia González

Abstract

Most processes triggered by ultraviolet (UV) or visible (vis) light in nature take place in complex biological environments. The first step in these photophysical events is the excitation of the absorbing system or chromophore to an electronically excited state. Such an excitation can be monitored by the UV-vis absorption spectrum. A precise calculation of the UV-vis spectrum of a chromophore embedded in an environment is a challenging task that requires the consideration of several ingredients, besides an accurate electronic-structure method for the excited states. Two of the most important are an appropriate description of the interactions between the chromophore and the environment and accounting for the vibrational motion of the whole system. In this contribution, we review the most common theoretical methodologies to describe the environment (including quantum mechanics/continuum and quantum mechanics/molecular mechanics models) and to account for vibrational sampling (including Wigner sampling and molecular dynamics). Further, we illustrate in a series of examples how the lack of these ingredients can lead to a wrong interpretation of the electronic features behind the UV-vis absorption spectrum.

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Citations

Aug 30, 2018·Physical Chemistry Chemical Physics : PCCP·J Patrick ZobelLeticia González
Jun 28, 2018·Chemistry : a European Journal·Maria FumanalChantal Daniel
Aug 7, 2019·Physical Chemistry Chemical Physics : PCCP·Davide AvaglianoLeticia González
Sep 12, 2019·Physical Chemistry Chemical Physics : PCCP·Mirko PaulikatRicard Gelabert
Feb 14, 2020·Angewandte Chemie·Sebastian Mai, Leticia González
Dec 20, 2018·Physical Chemistry Chemical Physics : PCCP·Isolde SandlerLeticia González
Nov 15, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Martina De VettaLeticia González
Nov 6, 2018·Frontiers in Chemistry·Sebastian MaiLeticia González
Aug 31, 2020·Chemical Science·Pedro A Sánchez-MurciaLeticia González
Nov 28, 2020·Physical Chemistry Chemical Physics : PCCP·Olga S BokarevaLeticia González
Feb 17, 2021·The Journal of Chemical Physics·Salsabil Abou-HatabSpiridoula Matsika
Nov 20, 2020·Chemical Reviews·Julia Westermayr, Philipp Marquetand
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Fabrizio SantoroRoberto Improta
Apr 30, 2021·Journal of Chemical Information and Modeling·Vinícius Wilian D CruzeiroAndreas W Götz
Jun 12, 2021·Journal of Chemical Theory and Computation·Davide AvaglianoLeticia González
Nov 7, 2019·Journal of Chemical Theory and Computation·Asmus Ougaard DohnHannes Jónsson
Oct 20, 2018·The Journal of Physical Chemistry Letters·James D GaynorMunira Khalil
Jun 14, 2019·The Journal of Physical Chemistry. B·Timur I BurganovXavier Assfeld
Sep 2, 2020·Inorganic Chemistry·J Patrick ZobelLeticia González
Apr 26, 2018·Journal of Chemical Theory and Computation·J Patrick ZobelLeticia González
Sep 2, 2021·JACS Au·J Patrick Zobel, Leticia González

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Methods Mentioned

BETA
X-ray

Software Mentioned

Gaussian09
CASPT2
JADE
CHARMM
AMBER Building
SHARC
GROMOS Simulation
COSMO
PCM
AMBER

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