Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 111, Issue 46, Pages 13266-13270Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp076542l
Keywords
-
Categories
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available