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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(s) -
da Silva Pedro S. Pereira,
MartínRamos Pablo,
Domingos Sérgio R.,
Bota de Sousa Maria do Carmo,
Arranja Cláudia T.,
Sobral Abílio J. F. N.,
Ramos Silva Manuela
Publication year - 2018
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201700975
Subject(s) - ab initio , helicity , crystal (programming language) , molecule , planar , benchmark (surveying) , electronic structure , hybrid system , molecular physics , diffraction , basis set , chemical physics , materials science , computational chemistry , physics , chemistry , quantum mechanics , computer science , computer graphics (images) , geodesy , machine learning , programming language , geography
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.