Advanced

Direct visual evidence for quinoidal charge delocalization in poly-p-phenylene cation radical

Sun, Mengtao; Ding, Yong and Xu, Hongxing LU (2007) In The Journal of Physical Chemistry Part B 111(46). p.13266-13270
Abstract
Recently, X-ray crystallographic evidence of quinoidal charge delocalization in poly-p-phenylene cation radicals was reported [Banerjee, M. et al., J. Am. Chem. Soc. 2007, 129, 8070]. In this paper, direct visual evidence for quinoidal charge delocalization in quaterphylene (QP) is shown with three-dimensional (31)) charge difference densities. It was revealed that the extra positive charge mainly localized on the two center units at the ground state, while the extra positive charge will delocalize to the two outer units upon electronic state transitions by photoexcitation. The 2D plots together with the corresponding charge difference densities were interpreted as large distance-charge oscillations, implying that in the positive species... (More)
Recently, X-ray crystallographic evidence of quinoidal charge delocalization in poly-p-phenylene cation radicals was reported [Banerjee, M. et al., J. Am. Chem. Soc. 2007, 129, 8070]. In this paper, direct visual evidence for quinoidal charge delocalization in quaterphylene (QP) is shown with three-dimensional (31)) charge difference densities. It was revealed that the extra positive charge mainly localized on the two center units at the ground state, while the extra positive charge will delocalize to the two outer units upon electronic state transitions by photoexcitation. The 2D plots together with the corresponding charge difference densities were interpreted as large distance-charge oscillations, implying that in the positive species upon excitation a nearly free oscillating motion of a hole occurs. For the QP cation radical,the transition dipole moment of S I represents mesoscopic dipole antennae. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
111
issue
46
pages
13266 - 13270
publisher
The American Chemical Society
external identifiers
  • wos:000250967900017
  • scopus:37149047019
ISSN
1520-5207
DOI
10.1021/jp076542l
language
English
LU publication?
yes
id
cbabcf8c-c5c3-4bd9-9102-bcbfa35cc896 (old id 969013)
date added to LUP
2008-01-30 15:28:59
date last changed
2017-08-20 04:21:32
@article{cbabcf8c-c5c3-4bd9-9102-bcbfa35cc896,
  abstract     = {Recently, X-ray crystallographic evidence of quinoidal charge delocalization in poly-p-phenylene cation radicals was reported [Banerjee, M. et al., J. Am. Chem. Soc. 2007, 129, 8070]. In this paper, direct visual evidence for quinoidal charge delocalization in quaterphylene (QP) is shown with three-dimensional (31)) charge difference densities. It was revealed that the extra positive charge mainly localized on the two center units at the ground state, while the extra positive charge will delocalize to the two outer units upon electronic state transitions by photoexcitation. The 2D plots together with the corresponding charge difference densities were interpreted as large distance-charge oscillations, implying that in the positive species upon excitation a nearly free oscillating motion of a hole occurs. For the QP cation radical,the transition dipole moment of S I represents mesoscopic dipole antennae.},
  author       = {Sun, Mengtao and Ding, Yong and Xu, Hongxing},
  issn         = {1520-5207},
  language     = {eng},
  number       = {46},
  pages        = {13266--13270},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Direct visual evidence for quinoidal charge delocalization in poly-p-phenylene cation radical},
  url          = {http://dx.doi.org/10.1021/jp076542l},
  volume       = {111},
  year         = {2007},
}