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)


    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
    Issue number1-3
    Publication statusPublished - 2006
    MoE publication typeA1 Journal article-refereed


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


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