Solvent effects on the electronic structure, excited states, and nonlinear optical properties of two anthracene-based chalcone derivatives: a DFT and TD-DFT study.
- 1Universidade Estadual de Goiás (UEG), Anápolis, Goiás, Brazil. [email protected].
Abstract
Context
Anthracene-based chalcones are π-conjugated donor-acceptor chromophores with potential second-order nonlinear optical applications, but solvent-field polarization and solvent-induced geometry relaxation can affect their response in different ways. This work compares ANT-IND and ANT-DMNAF, which differ in donor environment, to identify how the medium controls absorption and static first hyperpolarizability. Solvation red-shifts the principal UV band by about 14 nm and substantially increases the computed nonlinear optical response. Methanol-optimized ANT-DMNAF reaches β‖=10269a.u.(88.7×10-30esu) , exceeding ANT-IND under the same conditions and indicating a solvent-dependent crossover in the computed NLO ranking.Methods
Gas-phase and solvated geometries were optimized with density functional theory at the CAM-B3LYP/6-31 + G(d,p) level using the SMD continuum model in Gaussian 16. Harmonic frequency calculations confirmed true minima. The six media considered comprise the gas phase plus five solvents: n-hexane, toluene, dichloromethane, methanol, and DMSO. Time-dependent DFT calculations with 30 excited states provided UV-Vis spectra, and static dipole moments, isotropic polarizabilities, and first hyperpolarizabilities were obtained analytically. NLO properties were evaluated with both fixed gas-phase geometries (GasGeom) and solvent-relaxed geometries (SolvGeom); this comparison is used as a computational sensitivity analysis and not as an experimentally separable partition of the response.
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BibTeX
@article{medeiros2026solvent,
title = {{Solvent effects on the electronic structure, excited states, and nonlinear optical properties of two anthracene-based chalcone derivatives: a DFT and TD-DFT study.}},
author = {Renato Medeiros},
journal = {Journal of molecular modeling},
year = {2026},
month = oct,
doi = {10.1007/s00894-026-07009-7},
url = {https://europepmc.org/article/MED/42905208},
note = {CC BY},
}
RIS
TY - JOUR
TI - Solvent effects on the electronic structure, excited states, and nonlinear optical properties of two anthracene-based chalcone derivatives: a DFT and TD-DFT study.
AU - Renato Medeiros
PY - 2026
DA - 2026/10/21
JO - Journal of molecular modeling
DO - 10.1007/s00894-026-07009-7
UR - https://europepmc.org/article/MED/42905208
AB - Context Anthracene-based chalcones are π-conjugated donor-acceptor chromophores with potential second-order nonlinear optical applications, but solvent-field polarization and solvent-induced geometry relaxation can affect their response in different ways. This work compares ANT-IND and ANT-DMNAF, which differ in donor environment, to identify how the medium controls absorption and static first hyperpolarizability. Solvation red-shifts the principal UV band by about 14 nm and substantially increases the computed nonlinear optical response. Methanol-optimized ANT-DMNAF reaches β‖=10269a.u.(88.7×10-30esu) , exceeding ANT-IND under the same conditions and indicating a solvent-dependent crossover in the computed NLO ranking.Methods Gas-phase and solvated geometries were optimized with density functional theory at the CAM-B3LYP/6-31 + G(d,p) level using the SMD continuum model in Gaussian 16. Harmonic frequency calculations confirmed true minima. The six media considered comprise the gas phase plus five solvents: n-hexane, toluene, dichloromethane, methanol, and DMSO. Time-dependent DFT calculations with 30 excited states provided UV-Vis spectra, and static dipole moments, isotropic polarizabilities, and first hyperpolarizabilities were obtained analytically. NLO properties were evaluated with both fixed gas-phase geometries (GasGeom) and solvent-relaxed geometries (SolvGeom); this comparison is used as a computational sensitivity analysis and not as an experimentally separable partition of the response.
SN - 1610-2940
SN - 0948-5023
ER -