Current theoretical methods of modeling large molecules and molecules containing heavy elements are computationally difficult due to the larger number of electrons that must be considered. Because of this, many theoretical methods used for large complexes give a limited treatment of electrons which therefore fail to correlate with the finer spectroscopic data obtained of natural and excited states of molecular systems. As such, ab initio electronic structure theory and intramolecular nuclear motion theory are combined in a study of the nature of rovibronic transitions in heavy metal complexes. The incorporation of relativistic effects in such systems is accomplished using the spin-orbit configuration interaction (SOCI) method, which ensures that their electronic wave functions are eigenfunctions of the total angular momentum operator defined as one of the irreducible representations of the molecular double group. Platinum based pi-conjugated oligomers have demonstrated interesting optical properties. Potential applications of this molecule for utilization in high efficiency organic light emitting diodes or organic (polymer) solar cells. Development of computational methods investigating rovibronic transitions in complexes containing heavy elements would allow for large scale ab initio calculations on electronic states of square-planar Pt complexes to determine if rovibronic interactions underlie observed transitions.

Ab initio calculations of electronic structure of platinum(II) complexes

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.