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Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach

Posted September 5th, 2013 by ccurutchet
TitleToward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach
Publication TypeJournal Article
Year of Publication2012
AuthorsCaprasecca, S, Curutchet C, Mennucci B
JournalJournal of Chemical Theory and Computation
Volume8
Issue11
Pagination4462 - 4473
Date Published2012
ISBN Number1549-9618
Keywordsanisotropic dielectrics, charges, continuum model, excitonic couplings, forster, molecular scale interpretation, multiporphyrin arrays, polymer, solvated bichromophoric systems, through-bond
AbstractRecent studies have unveiled the similar nature of solvent (screening) effects and bridge-mediated contributions to electronic energy transfer, both related to the bridge/solvent polarizability properties. Here, we exploit the similarity of such contributions to develop a fully polarizable mixed QM/discrete/continuum model aimed at studying electronic energy transfer processes in supramolecular systems. In the model, the definition of the three regions is completely flexible and allows us to explore the possibility to describe bridge mediated contributions by using a polarizable MM description of the linker. In addition, we show that the classical MMPol description of the bridge can be complemented either with an analogous atomistic or with a continuum description of the solvent. Advantages and drawbacks of the model are finally presented and discussed with respect to the system under study.