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

    Alternate identifier:
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    Related identifier:
    (Is Supplement To) 10.1039/d2sc02910c - DOI
    Creator/Author:
    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]
    Contributors:
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    Title:
    DFT Optimised coordinates to the publication "Manipulating Electron Transfer − The Influence of Substituents on Novel Copper Guanidine Quinoline Complexes"
    Additional titles:
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    Description:
    (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...
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    (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...
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    Keywords:
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    Related information:
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    Language:
    English
    Publishers:
    RWTH Aachen University
    Production year:
    Subject areas:
    Chemistry
    Physics
    Resource type:
    (Dataset) DFT optimised coordinates
    Data source:
    -
    Software used:
    Resource production
    Software:
    Gaussian 16 - Revision B.01
    Alternative software:
    -
    Software used:
    Resource processing
    Software:
    GaussView - Version 6.0.16
    Alternative software:
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    Software used:
    Resource viewing
    Software:
    GaussView - Version 6.0.16
    Alternative software:
    -
    Data processing:
    -
    Publication year:
    Rights holders:
    RWTH Aachen University
    Funding:
    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 Storage Metadata Upload Action
    Status:
    Published
    Uploaded by:
    iac_Radar_Produktion
    Created on:
    Archiving date:
    2022-06-24
    Archive size:
    37.4 kB
    Archive creator:
    iac_Radar_Produktion
    Archive checksum:
    bbdef24749b062567aaa5af38fade106 (MD5)
    Embargo period:
    -