%0 Journal Article
%T On the Performance of Hybrid Functionals for Non-linear Optical Properties and Electronic Excitations in Chiral Molecular Crystals: The Case of Butterfly-Shaped Dicinnamalacetone.
%A da Silva PSP
%A Martín-Ramos P
%A Domingos SR
%A Bota de Sousa MDC
%A Arranja CT
%A Sobral AJFN
%A Ramos Silva M
%J Chemphyschem
%V 19
%N 1
%D Jan 2018 5
%M 29136312
%F 3.52
%R 10.1002/cphc.201700975
%X 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.