Computational analysis of the conformations of a doubly linked porphyrin-fullerene dyad

Kirsi Tappura (Corresponding Author), Oana Cramariuc, Teemu Toivonen, Terttu Hukka, Tapio Rantala

    Research output: Contribution to journalArticleScientificpeer-review

    5 Citations (Scopus)

    Abstract

    A doubly linked porphyrin–fullerene dyad is studied by molecular dynamics (MD) simulations in polar and non-polar solvent, as well as in vacuum. Two conformations representing the most probable vacuum structures are optimised with semi-empirical and density functional methods (DFT) and the structural differences are assessed. The distances between the centres of the porphyrin and fullerene appear very similar in MD simulations regardless of the environment. Optimization with DFT calculations produces centre-to-centre distances that are within 0.07–5% of the corresponding MD values of realistic environments. The results validate the electronic structure calculations relevant to describing photoinduced electron-transfer and related properties in the dyad.
    Original languageEnglish
    Pages (from-to)156-161
    Number of pages6
    JournalChemical Physics Letters
    Volume424
    Issue number1-3
    DOIs
    Publication statusPublished - 2006
    MoE publication typeA1 Journal article-refereed

    Fingerprint

    Fullerenes
    Porphyrins
    porphyrins
    fullerenes
    Conformations
    Molecular dynamics
    molecular dynamics
    Vacuum
    vacuum
    Computer simulation
    Electronic structure
    electron transfer
    simulation
    electronic structure
    optimization
    Electrons

    Keywords

    • dyads
    • fullerenes
    • density functional methods
    • DFT
    • computational methods

    Cite this

    Tappura, Kirsi ; Cramariuc, Oana ; Toivonen, Teemu ; Hukka, Terttu ; Rantala, Tapio. / Computational analysis of the conformations of a doubly linked porphyrin-fullerene dyad. In: Chemical Physics Letters. 2006 ; Vol. 424, No. 1-3. pp. 156-161.
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    abstract = "A doubly linked porphyrin–fullerene dyad is studied by molecular dynamics (MD) simulations in polar and non-polar solvent, as well as in vacuum. Two conformations representing the most probable vacuum structures are optimised with semi-empirical and density functional methods (DFT) and the structural differences are assessed. The distances between the centres of the porphyrin and fullerene appear very similar in MD simulations regardless of the environment. Optimization with DFT calculations produces centre-to-centre distances that are within 0.07–5{\%} of the corresponding MD values of realistic environments. The results validate the electronic structure calculations relevant to describing photoinduced electron-transfer and related properties in the dyad.",
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    author = "Kirsi Tappura and Oana Cramariuc and Teemu Toivonen and Terttu Hukka and Tapio Rantala",
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    Computational analysis of the conformations of a doubly linked porphyrin-fullerene dyad. / Tappura, Kirsi (Corresponding Author); Cramariuc, Oana; Toivonen, Teemu; Hukka, Terttu; Rantala, Tapio.

    In: Chemical Physics Letters, Vol. 424, No. 1-3, 2006, p. 156-161.

    Research output: Contribution to journalArticleScientificpeer-review

    TY - JOUR

    T1 - Computational analysis of the conformations of a doubly linked porphyrin-fullerene dyad

    AU - Tappura, Kirsi

    AU - Cramariuc, Oana

    AU - Toivonen, Teemu

    AU - Hukka, Terttu

    AU - Rantala, Tapio

    PY - 2006

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    AB - A doubly linked porphyrin–fullerene dyad is studied by molecular dynamics (MD) simulations in polar and non-polar solvent, as well as in vacuum. Two conformations representing the most probable vacuum structures are optimised with semi-empirical and density functional methods (DFT) and the structural differences are assessed. The distances between the centres of the porphyrin and fullerene appear very similar in MD simulations regardless of the environment. Optimization with DFT calculations produces centre-to-centre distances that are within 0.07–5% of the corresponding MD values of realistic environments. The results validate the electronic structure calculations relevant to describing photoinduced electron-transfer and related properties in the dyad.

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