{
  "abstract": "A 2-naphthyl functionalized thiosemicarbazone has been synthesized in high yield by means of a Schiff base condensation reaction. The 2-(naphthalen-2-ylmethylene)hydrazinecarbothioamide (Hnatsc, 1) reacts with zinc(II) and cadmium(II) chlorides and acetates to obtain neutral complexes of formulae: [ZnCl2(Hnatsc)2]·H2O (2·H2O), [Zn(natsc)2]·3H2O (3·3H2O), [Zn(natsc)2(Hnatsc)2]·3H2O (4·3H2O), [Zn(OAc)(natsc)(Hnatsc)]·2H2O (5·2H2O), [CdCl2(Hnatsc)2] (6), [Cd(natsc)2] (7), and [Cd(OAc)(natsc)(MeOH)] (8), in which the thiosemicarbazone functions as a monodentate thione ligand or as a deprotonated bidentate chelating ligand coordinating to the metal ions via the imine nitrogen and thiolate sulfur atoms. The characterization of all compounds was through a combination of analytical techniques, including elemental analysis, nuclear magnetic resonance (NMR) spectroscopy, infrared (IR) spectroscopy, and electrospray ionization (ESI) mass spectrometry. The molecular and crystal structures of Hnatsc and complexes 2 and 6 were determined by means of single-crystal X-ray diffraction. Furthermore, a fluorescence study was conducted on the thiosemicarbazone and the complexes. A density functional theory (DFT) study using MEP, QTAIM, and NCIplot analyzed the supramolecular architecture, revealing that metal coordination significantly strengthens hydrogen-bonded synthons. Furthermore, TD-DFT calculations provided insight into the photophysical properties, confirming the ligand-centered nature of the electronic transitions and identifying high internal conversion rates as the primary quenching mechanism in the zinc complex 2.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Inorganic Chemistry, Faculty of Pharmacy, University of Santiago de Compostela, 15782Santiago de Compostela, Spain.",
    "Departamento de Química Inorgánica, Facultade de Química, Universidade de Santiago de Compostela, 15782Santiago de Compostela, Spain.",
    "Institute of Materials (iMATUS), Universidade de Santiago de Compostela, 15782Santiago de Compostela, Spain.",
    "Departament de Química, Universitat de les Illes Balears, Crta e Valldemossa km 7.5, 07122Palma de Mallorca (Baleares), Spain."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Alfonso Castiñeiras",
      "orcid": "0000-0002-5070-5936"
    },
    {
      "affs": [
        0
      ],
      "name": "Isabel García-Santos",
      "orcid": "0000-0001-6779-0359"
    },
    {
      "affs": [
        0
      ],
      "name": "Lorenzo Seijo"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "Julio Corredoira-Vázquez",
      "orcid": "0000-0002-7806-179X"
    },
    {
      "affs": [
        3
      ],
      "name": "Sergi Burguera"
    },
    {
      "affs": [
        3
      ],
      "name": "Antonio Frontera",
      "orcid": "0000-0001-7840-2139"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4ecs7qkwp0v5r.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.inorgchem.6c02677",
  "fulltext_url": "https://europepmc.org/articles/PMC13625970",
  "id": "4ecs7qkwp0v5r",
  "issns": [
    "0020-1669",
    "1520-510X"
  ],
  "landing_url": "https://europepmc.org/article/MED/42916495",
  "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",
      "1604|Crystal structures of chemical compounds"
    ]
  ],
  "openalex": "W7213299280",
  "pdf_url": "https://europepmc.org/articles/PMC13625970?pdf=render",
  "pmcid": "PMC13625970",
  "pmid": "42916495",
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/4ecs7qkwp0v5r.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:21:02Z",
      "native_id": "MED:42916495",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42916495"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Crystal structures of chemical compounds",
      "subfield": "inorganic"
    }
  ],
  "title": "Structural Variety, Luminescent Properties, and DFT Calculations of 2-Naphthaldehyde Thiosemicarbazone and Its Complexes with Zinc(II) and Cadmium(II).",
  "title_text": "Structural Variety, Luminescent Properties, and DFT Calculations of 2-Naphthaldehyde Thiosemicarbazone and Its Complexes with Zinc(II) and Cadmium(II).",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:21:02Z",
  "url": "https://research.draconitic.com/paper/4ecs7qkwp0v5r",
  "venue": "Inorganic chemistry",
  "versions": []
}