title: Tuning of dye optical properties by environmental effects: a QM/MM and experimental study.
abstract: The present work is aimed at a deeper investigation of two recently synthesized heteroaromatic fluorophores by means of a computational multilayer approach, integrating quantum mechanics (QM) and molecular mechanics (MM). In particular, dispersion of the title dyes in a polymer matrix is studied in connection with potential applications as photoactive species in luminescent solar concentrators (LSCs). Molecular dynamics simulations, based on accurate QM-derived force fields, reveal increased stiffness of these organic dyes when going from CHCl3 solution to the polymer matrix. QM/MM computations of UV spectra for snapshots extracted from MD simulations show that this different flexibility permits explaining the different spectral shapes obtained experimentally for the two different environments. Moreover, the general spectroscopic trends are reproduced well by static computations employing a polarizable continuum description of environmental effects.
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy. vincenzo.barone@sns.it.
authors.forename: Gianluca
authors.initials: G
authors.lastname: Del Frate
authors.forename: Fabio
authors.initials: F
authors.lastname: Bellina
authors.forename: Giordano
authors.initials: G
authors.lastname: Mancini
authors.forename: Giulia
authors.initials: G
authors.lastname: Marianetti
authors.forename: Pierpaolo
authors.initials: P
authors.lastname: Minei
authors.forename: Andrea
authors.initials: A
authors.lastname: Pucci
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone