title: Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study.
abstract: A computational protocol that combines periodic and QM/QM' calculations has been applied to investigate the structural (geometrical and electronic) and photophysical absorption properties of the salicylidene aniline (SA) thermochromic molecular crystal. The protocol consists of three different steps, namely (i) the description of the molecular crystal using a periodic approach taking into account dispersion interactions, (ii) the identification of reliable finite models (clusters), and (iii) the calculation of vertical transition energies including environmental effects through the use of an electronic embedding model (QM/QM' ONIOM approach). The encouraging results obtained in this work for the β polymorph of SA, both in terms of accuracy and computational cost, open the way to the simulation and the prediction of the photophysical behavior of other molecular crystals, especially those much less well characterized experimentally.
authors.affiliation: Dipartimento di Scienze Chimiche e Geologiche, Università di Modena e Reggio-Emilia , 183 via G. Campi, I-41125 Modena, Modena, Italy.
authors.forename: Davide
authors.initials: D
authors.lastname: Presti
authors.affiliation: Institut de Recherche de Chimie Paris CNRS, Chimie ParisTech , 11 rue P. et M. Curie, F-75005 Paris 05, France.
authors.forename: Fréderic
authors.initials: F
authors.lastname: Labat
authors.affiliation: Dipartimento di Scienze Chimiche e Geologiche, Università di Modena e Reggio-Emilia , 183 via G. Campi, I-41125 Modena, Modena, Italy.
authors.forename: Alfonso
authors.initials: A
authors.lastname: Pedone
authors.affiliation: Gaussian, Inc. , 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, United States.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Frisch
authors.affiliation: Chemistry and Chemical Biology, University of California , Merced, California 95343, United States.
authors.forename: Hrant P
authors.initials: HP
authors.lastname: Hratchian
authors.affiliation: Institut de Recherche de Chimie Paris CNRS, Chimie ParisTech , 11 rue P. et M. Curie, F-75005 Paris 05, France.
authors.forename: Ilaria
authors.initials: I
authors.lastname: Ciofini
authors.affiliation: Dipartimento di Scienze Chimiche e Geologiche, Università di Modena e Reggio-Emilia , 183 via G. Campi, I-41125 Modena, Modena, Italy.
authors.forename: Maria Cristina
authors.initials: MC
authors.lastname: Menziani
authors.affiliation: Institut de Recherche de Chimie Paris CNRS, Chimie ParisTech , 11 rue P. et M. Curie, F-75005 Paris 05, France.|Institut Universitaire de France , 103 Boulevard Saint Michel, F-75005 Paris, France.
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo