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 language | English |
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Pages (from-to) | 3126 - 3131 |
Number of pages | 6 |
Journal | Physical Chemistry Chemical Physics |
Volume | 7 |
Issue number | 17 |
DOIs | |
Publication status | Published - 2005 |
MoE publication type | A1 Journal article-refereed |