Title: The vibronic fine structure of the emission spectrum of silicon phthalocyanine
Authors: Braun, D ×
Titeca, BC
Ceulemans, Arnout #
Issue Date: Jan-2001
Publisher: John wiley & sons ltd
Series Title: Journal of porphyrins and phthalocyanines vol:5 issue:1 pages:33-43
Abstract: Sharp line emission spectra of the silicon phthalocyanine complex ((n-C6H13)(3)SiO)(2)SiPc at low temperatures are resolved in multiple sites, and the vibronic fine structure of single-site emissions is identified. DFT methods are used to calculate the complete set of normal modes of the Cl2SiPc analogue. Geometry optimization of the excited state further yields the Franck-Condon and Jahn-Teller distortions in the emitting state. These results are combined to obtain theoretical Huang-Rhys factors for the active modes, which compare favourably with the experimental spectrum. The dominant satellites are a 675 cm(-1) mode, which is identified as a totally symmetric bending of the four pyrrole rings, and a 1552 cm(-1) mode, which is assigned to an antisymmetric stretching of the aza-nitrogens with tetragonal b(1g) symmetry. Copyright (C) 2001 John Wiley & Sons, Ltd.
ISSN: 1088-4246
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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