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Updated: Dec 18, 2025

Electroactive Polymer Nanoparticles Exhibiting Photothermal Properties
Published on: January 8, 2016
Mol-ecular and crystal structure, optical properties and DFT studies of
Georgii Bogdanov1,2, Evgenii Oskolkov1, Jenna Bustos1
1Department of Chemistry, New Mexico Highlands University, Las Vegas, New Mexico, 87701, USA.
Abstract:
The title compound DBNB, C24H20N2O6, has been crystallized and studied by X-ray diffraction, spectroscopic and computational methods. In the title mol-ecule, which is based on a 1,4-distyryl-2,5-di-meth-oxy-benzene core with p-nitro-substituted terminal benzene rings, the dihedral angle between mean planes of the central fragment and the terminal phenyl ring is 16.46 (6)°. The crystal packing is stabilized by π-π inter-actions. DFT calculations at the B3LYP/6-311 G(d,p) level of theory were used to compare the optimized structures with the experimental data. Energy parameters, including HOMO and LUMO energies, their difference, and vertical excitation and emission energies were obtained.
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