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Platinum(II) and phosphorus MM3 force field parametrization for chromophore absorption spectra at room temperature
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
2010 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 114, no 14, 4981-4987 p.Article in journal (Refereed) Published
Abstract [en]

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 nm due to conformational broadening.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2010. Vol. 114, no 14, 4981-4987 p.
Keyword [en]
Absorption peaks, Energy surface, Ethynyl, Exchange-correlation functionals, Force field parameters, Force field parametrization, Force fields, Ground state potential, Linear absorption spectra, Molecular dynamics simulations, Parametrizations, Room temperature, Tetrahydrofurane, Theoretical absorption spectra, Torsional parameters, Transition wavelengths, Absorption, Chromophores, Dendrimers, Density functional theory, Functional polymers, Light absorption, Molecular dynamics, Phosphorus, Phosphorus compounds, Platinum, Quantum chemistry, Absorption spectroscopy
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198756DOI: 10.1021/jp911046uISI: 000276341300039PubMedID: 20302313ScopusID: 2-s2.0-77950634065OAI: oai:DiVA.org:kth-198756DiVA: diva2:1059054
Note

QC 20161222

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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