Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes

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This article discusses three-coordinate Au(I) phosphine complexes.

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2 p.

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Barakat, Khaldoon A.; Cundari, Thomas R., 1964- & Omary, Mohammad A. November 4, 2003.

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This article discusses three-coordinate Au(I) phosphine complexes.

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2 p.

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Reprinted with permission from the Journal of the American Chemical Society. Copyright 2003 American Chemical Society.

Abstract: DFT calculations were used to optimize the phosphorescent excited state of three-coordinate [Au(PR3)3]+ complexes. The results indicate that the complexes rearrange from their singlet ground-state trigonal planar geometry to a T-shape in the lowest triplet luminescent excited state. The optimized structure of the exciton contradicts the structure predicted based on the AuP bonding properties of the ground-state HOMO and LUMO. The rearrangement to T-shape is a Jahn-Teller distortion because an electron is taken from the degenerate e' (5dxy, 5dx2-y2) orbital upon photoexcitation of the ground-state D3h complex. The calculated UV absorption and visible emission energies are consistent with the experimental data and explain the large Stokes' shifts while such correlations are not possible in optimized models that constrained the exciton to the ground-state trigonal geometry.

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  • Journal of the American Chemical Society, 2003, Washington D.C.: American Chemical Society, pp. 14228-14229

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  • Publication Title: Journal of the American Chemical Society
  • Volume: 125
  • Issue: 47
  • Page Start: 14228
  • Page End: 14229
  • Peer Reviewed: Yes

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  • November 4, 2003

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  • March 2, 2012, 11:47 a.m.

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  • Jan. 9, 2015, 3:27 p.m.

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Barakat, Khaldoon A.; Cundari, Thomas R., 1964- & Omary, Mohammad A. Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes, article, November 4, 2003; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc77134/: accessed August 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.