RT info:eu-repo/semantics/article
T1 In silico assessment of the color modulation in hybrid organic/inorganic columnar mesophases
A1 García Moreno, Gregorio José
A1 Coco Cea, Silverio
K1 Liquid crystal
K1 Columnar mesophases
K1 Charge transfer
K1 Color
K1 TD-DFT
K1 Extended tight-binding methods
K1 23 Química
AB We investigated the modulation of UV–Vis absorption features and perceived color in hybrid organic/inorganiccolumnar mesophases obtained by blending a metal-organic triphenylene metallomesogen with bipyridine orphenanthroline metal complexes. This blending results in complementary π-electron donor-acceptor interactionsbetween triphenylene groups and metal-bipyridine/phenanthroline acceptor units through charge-transfer in-teractions. Our approach involved tuning the LUMO energy level of the acceptor molecule, covering a total of140 acceptor molecules, by varying the metal (Pt or Pd), the aromatic nature of the ligand (bipyridine or phe-nanthroline) and the functionalization of the ligand with common electron-donor or electron-withdrawingfunctional groups. We employed a combined methodology based on extended tight-binding methods (xTB)and Time-Dependent Density Functional Theory (TD-DFT) to characterize UV–Vis absorption features andperceived color of hybrid organic/inorganic columnar mesophases as influenced by the chemical structure of theacceptor unit.
PB Elsevier
SN 0167-7322
YR 2025
FD 2025
LK https://uvadoc.uva.es/handle/10324/80445
UL https://uvadoc.uva.es/handle/10324/80445
LA eng
NO Journal of Molecular Liquids, 2025, vol. 439, p. 128883
NO Producción Científica
DS UVaDOC
RD 11-ene-2026