{
  "abstract": "Context\n\nAnthracene-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\n\nGas-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.",
  "abstract_shown": true,
  "affiliations": [
    "Universidade Estadual de Goiás (UEG), Anápolis, Goiás, Brazil. renato.medeiros@ueg.br."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Renato Medeiros",
      "orcid": "0009-0003-8608-7839"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/7zy1hn28nezf6.bib",
  "cited_by": 0,
  "doi": "10.1007/s00894-026-07009-7",
  "fulltext_url": "https://europepmc.org/articles/PMC13687343",
  "id": "7zy1hn28nezf6",
  "issns": [
    "1610-2940",
    "0948-5023"
  ],
  "landing_url": "https://europepmc.org/article/MED/42905208",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2504|Nonlinear Optical Materials Research"
    ]
  ],
  "openalex": "W7223083460",
  "pdf_url": "https://europepmc.org/articles/PMC13687343?pdf=render",
  "pmcid": "PMC13687343",
  "pmid": "42905208",
  "published": "2026-10-21",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/7zy1hn28nezf6.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:53Z",
      "native_id": "MED:42905208",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42905208"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2504|Nonlinear Optical Materials Research",
      "subfield": "materials-polymers"
    }
  ],
  "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.",
  "title_text": "Solvent effects on the electronic structure, excited states, and nonlinear optical properties of two anthracene-based chalcone derivatives: a DFT and TD-DFT study.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:19:53Z",
  "url": "https://research.draconitic.com/paper/7zy1hn28nezf6",
  "venue": "Journal of molecular modeling",
  "versions": []
}