Molecular simulations for the conformational assessment of a porphyrin-fullerene dyad in different environments

Kirsi Tappura (Corresponding Author), Oana Cramariuc, Terttu I. Hukka, Tapio Rantala

    Research output: Contribution to journalArticleScientificpeer-review

    11 Citations (Scopus)

    Abstract

    Conformational space of a porphyrin–fullerene dyad with the donor and acceptor connected by a relatively flexible linker is studied by molecular dynamics simulations in both non-polar and polar solvents, as well as in vacuum. The most probable conformations obtained from the vacuum MD simulations were optimized with semi-empirical (SE) and density functional theory (DFT) methods and the extent of the structural changes is assessed. The computational results indicate the co-existence of different conformers in both polar and nonpolar solvents showing agreement with experimental results. The most probable vacuum conformations at 300 K are similar to the ones at 0 K, while the structures most often observed in the solvents show less compact conformations. Optimization with SE and DFT calculations leads to structures, which represent relatively well the folded conformations in solvent, which validates the electronic structure calculations relevant to describing photoinduced electron-transfer in H2P–O34–C60.
    Original languageEnglish
    Pages (from-to)3126 - 3131
    Number of pages6
    JournalPhysical Chemistry Chemical Physics
    Volume7
    Issue number17
    DOIs
    Publication statusPublished - 2005
    MoE publication typeA1 Journal article-refereed

    Fingerprint

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

    Cite this

    @article{18075f53cee44effbcb43411a49b6f37,
    title = "Molecular simulations for the conformational assessment of a porphyrin-fullerene dyad in different environments",
    abstract = "Conformational space of a porphyrin–fullerene dyad with the donor and acceptor connected by a relatively flexible linker is studied by molecular dynamics simulations in both non-polar and polar solvents, as well as in vacuum. The most probable conformations obtained from the vacuum MD simulations were optimized with semi-empirical (SE) and density functional theory (DFT) methods and the extent of the structural changes is assessed. The computational results indicate the co-existence of different conformers in both polar and nonpolar solvents showing agreement with experimental results. The most probable vacuum conformations at 300 K are similar to the ones at 0 K, while the structures most often observed in the solvents show less compact conformations. Optimization with SE and DFT calculations leads to structures, which represent relatively well the folded conformations in solvent, which validates the electronic structure calculations relevant to describing photoinduced electron-transfer in H2P–O34–C60.",
    author = "Kirsi Tappura and Oana Cramariuc and Hukka, {Terttu I.} and Tapio Rantala",
    year = "2005",
    doi = "10.1039/B506075C",
    language = "English",
    volume = "7",
    pages = "3126 -- 3131",
    journal = "Physical Chemistry Chemical Physics",
    issn = "1463-9076",
    publisher = "Royal Society of Chemistry RSC",
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    }

    Molecular simulations for the conformational assessment of a porphyrin-fullerene dyad in different environments. / Tappura, Kirsi (Corresponding Author); Cramariuc, Oana; Hukka, Terttu I.; Rantala, Tapio.

    In: Physical Chemistry Chemical Physics, Vol. 7, No. 17, 2005, p. 3126 - 3131.

    Research output: Contribution to journalArticleScientificpeer-review

    TY - JOUR

    T1 - Molecular simulations for the conformational assessment of a porphyrin-fullerene dyad in different environments

    AU - Tappura, Kirsi

    AU - Cramariuc, Oana

    AU - Hukka, Terttu I.

    AU - Rantala, Tapio

    PY - 2005

    Y1 - 2005

    N2 - Conformational space of a porphyrin–fullerene dyad with the donor and acceptor connected by a relatively flexible linker is studied by molecular dynamics simulations in both non-polar and polar solvents, as well as in vacuum. The most probable conformations obtained from the vacuum MD simulations were optimized with semi-empirical (SE) and density functional theory (DFT) methods and the extent of the structural changes is assessed. The computational results indicate the co-existence of different conformers in both polar and nonpolar solvents showing agreement with experimental results. The most probable vacuum conformations at 300 K are similar to the ones at 0 K, while the structures most often observed in the solvents show less compact conformations. Optimization with SE and DFT calculations leads to structures, which represent relatively well the folded conformations in solvent, which validates the electronic structure calculations relevant to describing photoinduced electron-transfer in H2P–O34–C60.

    AB - Conformational space of a porphyrin–fullerene dyad with the donor and acceptor connected by a relatively flexible linker is studied by molecular dynamics simulations in both non-polar and polar solvents, as well as in vacuum. The most probable conformations obtained from the vacuum MD simulations were optimized with semi-empirical (SE) and density functional theory (DFT) methods and the extent of the structural changes is assessed. The computational results indicate the co-existence of different conformers in both polar and nonpolar solvents showing agreement with experimental results. The most probable vacuum conformations at 300 K are similar to the ones at 0 K, while the structures most often observed in the solvents show less compact conformations. Optimization with SE and DFT calculations leads to structures, which represent relatively well the folded conformations in solvent, which validates the electronic structure calculations relevant to describing photoinduced electron-transfer in H2P–O34–C60.

    U2 - 10.1039/B506075C

    DO - 10.1039/B506075C

    M3 - Article

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    JF - Physical Chemistry Chemical Physics

    SN - 1463-9076

    IS - 17

    ER -