On the Performance of Hybrid Functionals for Non-linear Optical Properties and Electronic Excitations in Chiral Molecular Crystals: The Case of Butterfly-Shaped Dicinnamalacetone

Pereira da Silva, Pedro S. ; Martín Ramos, Pablo (Universidad de Zaragoza) ; Domingos, Sérgio R. ; Bota de Sousa, Maria do Carmo ; Arranja, Cláudia T. ; Sobral, Abílio J.F.N. ; Ramos Silva, Manuela

Resumen: 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.

Idioma: Inglés

DOI: 10.1002/cphc.201700975

Año: 2018

Publicado en: CHEMPHYSCHEM 19, 1 (2018), 82-92
ISSN: 1439-4235

Factor impacto JCR: 3.077 (2018)

Categ. JCR: PHYSICS, ATOMIC, MOLECULAR & CHEMICAL rank: 10 / 36 = 0.278 (2018) - Q2 - T1
Categ. JCR: CHEMISTRY, PHYSICAL rank: 63 / 148 = 0.426 (2018) - Q2 - T2

Factor impacto SCIMAGO: 1.08 - Physical and Theoretical Chemistry (Q1) - Atomic and Molecular Physics, and Optics (Q1)

Tipo y forma: Article (Published version)

Área (Departamento): Area Ingeniería Agroforestal (Dpto. CC.Agrar.y Medio Natural)