The absorption properties of the Pt1 chromophore at room temperature have been studied. Stretch, bend and torsion parameters for Pt(II), P, C (type 1, 2 and 4) and H have been parameterized for use in the MM3 force field. Parameters were fitted to energies computed at the B3LYP level of theory. The parameterized model was used to perform molecular dynamics simulations at room temperature. This was done for several environments and for time periods of up to 200 ps. Absorption properties were computed for snapshots from the dynamics, from which average absorption spectra were created. A conformational broadening of around 40 nm was found in the theoretical spectra, which is in good agreement with experiments. Due to a lack of solvent-solute interactions and the use of a less extensive basis set, a systematic blue shift of 40 nm is evident in the computed spectra.
| Identifer | oai:union.ndltd.org:UPSALLA1/oai:DiVA.org:liu-18804 |
| Date | January 2009 |
| Creators | Sjöqvist, Jonas |
| Publisher | Linköpings universitet, Beräkningsfysik |
| Source Sets | DiVA Archive at Upsalla University |
| Language | English |
| Detected Language | English |
| Type | Student thesis, info:eu-repo/semantics/masterThesis, text |
| Format | application/pdf |
| Rights | info:eu-repo/semantics/openAccess |
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