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Platinum(II) and phosphorous MM3 force field parameterization for chromophore absorption spectra at room temperature
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
2009 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesisAlternative title
Platina(II)- och fosfor-parametrisering för MM3-kraftfältet och absorptionsspektra för kromofor vid rumstemperatur (Swedish)
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. , 57 p.
Keyword [en]
MM3, force field, molecular dynamics, linear absorption, platinum, phosphorous
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Other Physics Topics
URN: urn:nbn:se:liu:diva-18804ISRN: LITH-IFM-A-EX–09/2191–SEOAI: diva2:225238
2009-06-02, Jordan-Fermi, Fysikhuset, Linköpings Universitet, Linköping, 13:15 (English)
Available from: 2009-06-29 Created: 2009-06-04 Last updated: 2009-06-29Bibliographically approved

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