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

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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",
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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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SP - 3126

EP - 3131

JO - Physical Chemistry Chemical Physics

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SN - 1463-9076

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