1. Sie sind hier:
  2. DFT Optimised coordinates to the publication "Manipulating Electron Transfer − The Influence of Substituents on Novel Copper Guanidine Quinoline Complexes"
...

    Datenpaket: DFT Optimised coordinates to the publication "Manipulating Electron Transfer − The Influence of Substituents on Novel Copper Guanidine Quinoline Complexes"

    Alternativer Identifier:
    -
    Verwandter Identifier:
    (Is Supplement To) 10.1039/d2sc02910c - DOI
    Ersteller/in:
    Heck, Joshua https://orcid.org/0000-0001-8895-1289 [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany]

    Metz, Fabian [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany]

    Buchenau, Sören https://orcid.org/0000-0001-6324-8386 [b. Institute of Nanostructure and Solid State Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany]

    Teubner, Melissa [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany and b. Institute of Nanostructure and Solid State Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany]

    Grimm-Lebsanft, Benjamin https://orcid.org/0000-0002-4070-3531 [b. Institute of Nanostructure and Solid State Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany]

    Spaniol, Thomas Paul https://orcid.org/0000-0001-9761-1366 [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany]

    Hoffmann, Alexander https://orcid.org/0000-0002-9647-8839 [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany]

    Rübhausen, Michael https://orcid.org/0000-0003-3868-392X [b. Institute of Nanostructure and Solid State Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany]

    Herres-Pawlis, Sonja https://orcid.org/0000-0002-4354-4353 [Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1a, 52074 Aachen, Germany]
    Beitragende:
    -
    Titel:
    DFT Optimised coordinates to the publication "Manipulating Electron Transfer − The Influence of Substituents on Novel Copper Guanidine Quinoline Complexes"
    Weitere Titel:
    -
    Beschreibung:
    (Abstract) The manuscript deals with the influence of different substituents of guanidine quinoline ligands on the electron transfer properties of the corresponding Cu(I) and Cu(II) complexes. The complexes were characterized with various methods but for further explanations of the substituents’ influences DFT calculations were essential. Correlations between the experimental and theoretical results revealed a deeper understanding of the properties of the copper complexes depending on the ligands’ substituents.
    (Table Of Contents) DFT optimised coordinates of six TMG guanidine ligands, five Cu(I) TMG guanidine complexes and five Cu(II) TMG guanidine complexes were deposited.
    (Technical Info) Density functional theory (DFT) calculations were performed with Gaussian 16 using the default UltraFine grid. The geometry optimizations were started from the geometry of the solid-state structures if available using the TPSSh functional and with the Ahlrichs type basis set def2-TZVP as implemented in Gaussian 16. As solvent model, the Polarizable Continuum Model (PCM) was used as implemented in Gaussian 16. As empirical dispersion correction, the D3 dispersion with Becke–Johnson damping was used as implemented in Gaussian 16.
    Schlagworte:
    -
    Zugehörige Informationen:
    -
    Sprache:
    Englisch
    Herausgeber/in:
    RWTH Aachen University
    Erstellungsjahr:
    Fachgebiet:
    Chemistry
    Physics
    Objekttyp:
    (Dataset) DFT optimised coordinates
    Datenquelle:
    -
    Verwendete Software:
    Software für Datenerhebung
    Software:
    Gaussian 16 - Revision B.01
    Alternative Software:
    -
    Verwendete Software:
    Software für Datenbearbeitung
    Software:
    GaussView - Version 6.0.16
    Alternative Software:
    -
    Verwendete Software:
    Software für Datenbetrachtung
    Software:
    GaussView - Version 6.0.16
    Alternative Software:
    -
    Datenverarbeitung:
    -
    Erscheinungsjahr:
    Rechteinhaber/in:
    RWTH Aachen University
    Förderung:
    Deutsche Forschungsgemeinschaft - (Kontrolle des entatischen Zustands durch die gezielte optische Anregung der Ligandensphäre) 413524714
    Bundesministerium für Bildung und Forschung - (Neue physikalische Methoden zur Untersuchung physikalisch-chemischer Prozesse auf atomarer und molekularer Ebene mit einer Zeitauflösung von 100ps) 05K19GU5
    Name Speichervolumen Metadaten Upload Aktion
    Status:
    Publiziert
    Eingestellt von:
    iac_Radar_Produktion
    Erstellt am:
    Archivierungsdatum:
    2022-06-24
    Archivgröße:
    37,4 kB
    Archiversteller:
    iac_Radar_Produktion
    Archiv-Prüfsumme:
    bbdef24749b062567aaa5af38fade106 (MD5)
    Embargo-Zeitraum:
    -