Platinum(II) and Phosphorus MM3 Force Field Parametrization for Chromophore Absorption Spectra at Room Temperature
2010 (English)In: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, Vol. 114, no 14, 4981-4987 p.Article in journal (Refereed) Published
Platinum(II) and phosphine MM3 force field parameters are derived from fits to the ground state potential energy surface at the level of Kohn-Sham density functional theory with employment of the B3LYP exchange-correlation functional. The parametrization includes bond stretch, angle bend, and torsional parameters for a planar platinum(II) center with phosphine and ethynyl ligands. The force field is used to study the dynamics of a fifth-generation dendrimer-coated platinum(II)organic compound in tetrahydrofurane solution at room temperature, and, based on a selection of conformations from the molecular dynamics simulation, the averaged linear absorption spectrum is determined with use of the CAM-B3LYP functional. The main absorption peak in the theoretical absorption spectrum is found at a transition wavelength of 325 nm with a full-width at half-maximum of 26 am clue to conformational broadening.
Place, publisher, year, edition, pages
American Chemical Society , 2010. Vol. 114, no 14, 4981-4987 p.
National CategoryEngineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-55051DOI: 10.1021/jp911046uISI: 000276341300039OAI: oai:DiVA.org:liu-55051DiVA: diva2:315270