000076071 001__ 76071 000076071 005__ 20200117212657.0 000076071 0247_ $$2doi$$a10.1002/cphc.201700975 000076071 0248_ $$2sideral$$a103767 000076071 037__ $$aART-2018-103767 000076071 041__ $$aeng 000076071 100__ $$aPereira da Silva, Pedro S. 000076071 245__ $$aOn the Performance of Hybrid Functionals for Non-linear Optical Properties and Electronic Excitations in Chiral Molecular Crystals: The Case of Butterfly-Shaped Dicinnamalacetone 000076071 260__ $$c2018 000076071 5060_ $$aAccess copy available to the general public$$fUnrestricted 000076071 5203_ $$aPurely 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. 000076071 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/ 000076071 590__ $$a3.077$$b2018 000076071 591__ $$aPHYSICS, ATOMIC, MOLECULAR & CHEMICAL$$b10 / 36 = 0.278$$c2018$$dQ2$$eT1 000076071 591__ $$aCHEMISTRY, PHYSICAL$$b63 / 148 = 0.426$$c2018$$dQ2$$eT2 000076071 592__ $$a1.08$$b2018 000076071 593__ $$aPhysical and Theoretical Chemistry$$c2018$$dQ1 000076071 593__ $$aAtomic and Molecular Physics, and Optics$$c2018$$dQ1 000076071 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000076071 700__ $$0(orcid)0000-0003-2713-2786$$aMartín Ramos, Pablo$$uUniversidad de Zaragoza 000076071 700__ $$aDomingos, Sérgio R. 000076071 700__ $$aBota de Sousa, Maria do Carmo 000076071 700__ $$aArranja, Cláudia T. 000076071 700__ $$aSobral, Abílio J.F.N. 000076071 700__ $$aRamos Silva, Manuela 000076071 7102_ $$15011$$2500$$aUniversidad de Zaragoza$$bDpto. CC.Agrar.y Medio Natural$$cArea Ingeniería Agroforestal 000076071 773__ $$g19, 1 (2018), 82-92$$pChemphyschem$$tCHEMPHYSCHEM$$x1439-4235 000076071 8564_ $$s468416$$uhttps://zaguan.unizar.es/record/76071/files/texto_completo.pdf$$yVersión publicada 000076071 8564_ $$s114666$$uhttps://zaguan.unizar.es/record/76071/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000076071 909CO $$ooai:zaguan.unizar.es:76071$$particulos$$pdriver 000076071 951__ $$a2020-01-17-21:23:57 000076071 980__ $$aARTICLE