{Reference Type}: Journal Article
{Title}: On the Performance of Hybrid Functionals for Non-linear Optical Properties and Electronic Excitations in Chiral Molecular Crystals: The Case of Butterfly-Shaped Dicinnamalacetone.
{Author}: da Silva PSP;Martín-Ramos P;Domingos SR;Bota de Sousa MDC;Arranja CT;Sobral AJFN;Ramos Silva M;
{Journal}: Chemphyschem
{Volume}: 19
{Issue}: 1
{Year}: Jan 2018 5
{Factor}: 3.52
{DOI}: 10.1002/cphc.201700975
{Abstract}: Purely organic chiral molecular assemblies in the solid state hold great potential for non-linear optical applications. Herein, a newly synthesised molecular system is reported, namely, dicinnamalacetone, an otherwise planar molecule that crystallises in a disordered non-centrosymmetric form with four different conformations having an overall predominance of a particular helicity. A combined experimental and theoretical approach, including single-crystal X-ray diffraction, Kurtz-Perry and ab initio methods, is employed to characterise the system and benchmark the performance of hybrid functionals for the prediction of non-linear optical properties and electronic excitations. Comparison of experiment and theory points to a particular set of hybrid functionals that provides an optimal description of this molecular system.