Charge transfer state induced from locally excited state by polar solvent
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/151908
- author
- Sun, Mengtao LU
- organization
- publishing date
- 2005
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 691d26b2-fdfe-4a85-9c35-ba1d3eabdaab (old id 151908)
- date added to LUP
- 2016-04-01 15:37:31
- date last changed
- 2022-03-22 05:22:50
@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}}, doi = {{10.1016/j.cplett.2005.04.021}}, volume = {{408}}, year = {{2005}}, }