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

Research output: Contribution to journalArticle

1 Citation (Scopus)

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
StatePublished - May 14 2009

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Electron transitions
Absorption spectra
Metals
Ligands
absorption spectra
electronics
Oxides
Ground state
Density functional theory
Carrier concentration
Charge transfer
ligands
alkoxides
electronic spectra
Wavelength
Molecules
metal oxides
pyridines
charge transfer
density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Intrinsic electronic transitions of the absorption spectrum of (OPy) 2Ti(TAP) 2 : Implications toward photostructural modifications. / De Silva, Channa R.; Musgraves, J. David; Schneider, Z.; Potter, Barrett G; Boyle, T. J.; Potter, Kelly; Corrales, L. René.

In: Journal of Physical Chemistry A, Vol. 113, No. 19, 14.05.2009, p. 5598-5601.

Research output: Contribution to journalArticle

De Silva, Channa R. ; Musgraves, J. David ; Schneider, Z. ; Potter, Barrett G ; Boyle, T. J. ; Potter, Kelly ; Corrales, L. René. / Intrinsic electronic transitions of the absorption spectrum of (OPy) 2Ti(TAP) 2 : Implications toward photostructural modifications. In: Journal of Physical Chemistry A. 2009 ; Vol. 113, No. 19. pp. 5598-5601.
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