Intrinsic electronic transitions of the absorption spectrum of (OPy) 2Ti(TAP) 2: Implications toward photostructural modifications

Channa R. De Silva, J. David Musgraves, Z. Schneider, Barrett G Potter, T. J. Boyle, Kelly Potter, L. René Corrales

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Abstract

Theoretical calculations based on time-dependent density functional theory are used to characterize the electronic absorption spectrum of a heteroleptic Ti-alkoxide molecule, (OPy) 2Ti(TAP) 2 [OPy = pyridine carbinoxide, TAP = 2,4,6 tris(dimethylamino)phenoxide] under investigation as a photosensitive precursor for use in optically initiated solution synthesis of the metal oxide. Computational results support the assignment of UV absorption features observed in solid-state precursor films to key intrinsic ground-state transitions that involve ligand-to-metal charge transfer and π-π * transitions within the cyclic ligand moieties present. The nature of electron density redistribution associated with these transitions provides early insight into the excitation wavelength dependence of photostructural modification previously observed in this precursor system.

Original languageEnglish (US)
Pages (from-to)5598-5601
Number of pages4
JournalJournal of Physical Chemistry A
Volume113
Issue number19
DOIs
Publication statusPublished - May 14 2009

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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