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Issue 1, 2005
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Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes

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Abstract

We present the argon matrix isolated and theoretical spectra of the dibenzo[fg,op]tetracene, dibenzo[hi,uv]hexacene and dibenzo[jk,a1b1]octacene ions. Low-lying electronic absorptions are observed experimentally with significant intensity in the radical anion species. These electronic features in the IR region are confirmed with time dependent density functional theory calculations. We investigate the origin of these IR electronic transitions with orbital mixing considerations.

Graphical abstract: Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes

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Article information


Submitted
07 Oct 2004
Accepted
22 Nov 2004
First published
03 Dec 2004

Phys. Chem. Chem. Phys., 2005,7, 109-118
Article type
Paper

Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes

J. L. Weisman, A. Mattioda, T. J. Lee, D. M. Hudgins, L. J. Allamandola, C. W. Bauschlicher Jr. and M. Head-Gordon, Phys. Chem. Chem. Phys., 2005, 7, 109
DOI: 10.1039/B415502E

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