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Charge transfer state induced from locally excited state by polar solvent

Sun, Mengtao LU (2005) In Chemical Physics Letters 408(1-3). p.128-133
Abstract
The photophysical properties of the novel perylene imide (Pi) and oligo-pentaphenyl bisfluorene (pPh) containing molecule have been investigated by quantum chemical methods. It is concluded that the first excited singlet state in the gas is the locally excited state; while the lowest excited state in polar solvents is the intramolecular charge transfer (ICT) state, which corresponds to the ICT from pPh to Pi. This excited state in the polar solvent adopts a planar geometry, in marked contrast to the twisted geometry in the gas phase. The planar geometry in the polar solvent significantly delocalized densities of HOMOs, compared to those in the gas phase, but the influence of the planar geometry to densities of LUMO is very small. Overall,... (More)
The photophysical properties of the novel perylene imide (Pi) and oligo-pentaphenyl bisfluorene (pPh) containing molecule have been investigated by quantum chemical methods. It is concluded that the first excited singlet state in the gas is the locally excited state; while the lowest excited state in polar solvents is the intramolecular charge transfer (ICT) state, which corresponds to the ICT from pPh to Pi. This excited state in the polar solvent adopts a planar geometry, in marked contrast to the twisted geometry in the gas phase. The planar geometry in the polar solvent significantly delocalized densities of HOMOs, compared to those in the gas phase, but the influence of the planar geometry to densities of LUMO is very small. Overall, the computed results remain in good agreement with the relevant experimental data. (c) 2005 Elsevier B.V. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
408
issue
1-3
pages
128 - 133
publisher
Elsevier
external identifiers
  • wos:000229655200024
  • scopus:18844408677
ISSN
0009-2614
DOI
10.1016/j.cplett.2005.04.021
language
English
LU publication?
yes
id
691d26b2-fdfe-4a85-9c35-ba1d3eabdaab (old id 151908)
date added to LUP
2007-07-03 16:55:00
date last changed
2017-01-01 06:43:22
@article{691d26b2-fdfe-4a85-9c35-ba1d3eabdaab,
  abstract     = {The photophysical properties of the novel perylene imide (Pi) and oligo-pentaphenyl bisfluorene (pPh) containing molecule have been investigated by quantum chemical methods. It is concluded that the first excited singlet state in the gas is the locally excited state; while the lowest excited state in polar solvents is the intramolecular charge transfer (ICT) state, which corresponds to the ICT from pPh to Pi. This excited state in the polar solvent adopts a planar geometry, in marked contrast to the twisted geometry in the gas phase. The planar geometry in the polar solvent significantly delocalized densities of HOMOs, compared to those in the gas phase, but the influence of the planar geometry to densities of LUMO is very small. Overall, the computed results remain in good agreement with the relevant experimental data. (c) 2005 Elsevier B.V. All rights reserved.},
  author       = {Sun, Mengtao},
  issn         = {0009-2614},
  language     = {eng},
  number       = {1-3},
  pages        = {128--133},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Charge transfer state induced from locally excited state by polar solvent},
  url          = {http://dx.doi.org/10.1016/j.cplett.2005.04.021},
  volume       = {408},
  year         = {2005},
}