Direct visual evidence for quinoidal charge delocalization in poly-p-phenylene cation radical
(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:
https://lup.lub.lu.se/record/969013
- author
- Sun, Mengtao ; Ding, Yong and Xu, Hongxing LU
- organization
- publishing date
- 2007
- 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 (ACS)
- 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
- 2016-04-01 16:03:58
- date last changed
- 2022-01-28 17:00:53
@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 (ACS)}},
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}},
doi = {{10.1021/jp076542l}},
volume = {{111}},
year = {{2007}},
}