Charge transfer state induced from locally excited state by polar solvent

Research output: Contribution to journalArticle

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.

Details

Authors
  • Mengtao Sun
Organisations
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Atom and Molecular Physics and Optics
Original languageEnglish
Pages (from-to)128-133
JournalChemical Physics Letters
Volume408
Issue number1-3
Publication statusPublished - 2005
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

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)