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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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

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

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AU - Cramariuc, Oana

AU - Toivonen, Teemu

AU - Hukka, Terttu

AU - Rantala, Tapio

PY - 2006

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N2 - 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.

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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KW - fullerenes

KW - density functional methods

KW - DFT

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