Issue 1, 2005
From the journal:

Physical Chemistry Chemical Physics

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

Jennifer L. Weisman,†a   Andrew Mattioda,bc   Timothy J. Lee,‡b   Doug M. Hudgins,b   Lou J. Allamandola,b   Charles W. Bauschlicher Jr.§b  and  Martin Head-Gordon*a  

* Corresponding authors

a Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory Berkeley, Berkeley, USA
E-mail: mhg@cchem.berkeley.edu
Fax: +1 510 643 1255

b NASA Ames Research Center, Mail Stop 245-6, Moffett Field, USA

c SETI Institute, 515 N. Whisman, Mountain View, USA

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

DOI
https://doi.org/10.1039/B415502E
Article type
Paper
Submitted
07 Oct 2004
Accepted
22 Nov 2004
First published
03 Dec 2004

Phys. Chem. Chem. Phys., 2005,7, 109-118

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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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