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Excited state properties of the chromophore of the asFP595 chromoprotein: 2D and 3D theoretical analyses

Sun, Mengtao LU (2006) In International Journal of Quantum Chemistry 106(4). p.1020-1026
Abstract
The ground and excited state properties (e.g., the intramolecular charge and energy transfer, and electron-hole coherence) of the chromophore of the asFP595 chromoprotein from Anemonia sulcata in the neutral and anionic forms are theoretically studied with quantum chemistry methods. The ground-state properties of the asFP595 in the neutral and anionic forms, such as the alternations of the bond lengths and the Mulliken charge distributions, are compared. The calculated transition energies of the asFP595 in the neutral and anionic form are consistent with the experimental results. To study the excited state properties of the asFP595 chromophore, the energies and densities of highest occupied molecular orbitals (HOMOs) and lowest unoccupied... (More)
The ground and excited state properties (e.g., the intramolecular charge and energy transfer, and electron-hole coherence) of the chromophore of the asFP595 chromoprotein from Anemonia sulcata in the neutral and anionic forms are theoretically studied with quantum chemistry methods. The ground-state properties of the asFP595 in the neutral and anionic forms, such as the alternations of the bond lengths and the Mulliken charge distributions, are compared. The calculated transition energies of the asFP595 in the neutral and anionic form are consistent with the experimental results. To study the excited state properties of the asFP595 chromophore, the energies and densities of highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs), as well as the CI main coefficients, are compared between the two forms. The intramolecular charge and energy transfer in the neutral and anionic forms are investigated and compared with the three-dimensional (31)) real-space analysis methods, including the strength and orientation of the transition dipoles with transition density, and the orientation and result of the intramolecular charge transfer with charge difference density. The electron-hole coherence and delocalization on the excitation are studied with the 2D real-space analysis method of the transition density matrix. In all, the calculated results are remain in good agreement with the experimental data, and the theoretical analysis results supported the proposed models in the experiment. (c) 2005 Wiley Periodicals, Inc. Int J Quantum Chem 106: 1020-1026, 2006 (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
electron-hole coherence, asFP595 chromoprotein, intramolecular charge and energy transfer
in
International Journal of Quantum Chemistry
volume
106
issue
4
pages
1020 - 1026
publisher
John Wiley & Sons
external identifiers
  • wos:000235104000028
  • scopus:32044460503
ISSN
0020-7608
DOI
10.1002/qua.20815
language
English
LU publication?
yes
id
d8ff8b74-4c03-4764-b79d-a61c9e721b40 (old id 418153)
date added to LUP
2007-10-19 15:14:20
date last changed
2019-11-05 02:00:25
@article{d8ff8b74-4c03-4764-b79d-a61c9e721b40,
  abstract     = {The ground and excited state properties (e.g., the intramolecular charge and energy transfer, and electron-hole coherence) of the chromophore of the asFP595 chromoprotein from Anemonia sulcata in the neutral and anionic forms are theoretically studied with quantum chemistry methods. The ground-state properties of the asFP595 in the neutral and anionic forms, such as the alternations of the bond lengths and the Mulliken charge distributions, are compared. The calculated transition energies of the asFP595 in the neutral and anionic form are consistent with the experimental results. To study the excited state properties of the asFP595 chromophore, the energies and densities of highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs), as well as the CI main coefficients, are compared between the two forms. The intramolecular charge and energy transfer in the neutral and anionic forms are investigated and compared with the three-dimensional (31)) real-space analysis methods, including the strength and orientation of the transition dipoles with transition density, and the orientation and result of the intramolecular charge transfer with charge difference density. The electron-hole coherence and delocalization on the excitation are studied with the 2D real-space analysis method of the transition density matrix. In all, the calculated results are remain in good agreement with the experimental data, and the theoretical analysis results supported the proposed models in the experiment. (c) 2005 Wiley Periodicals, Inc. Int J Quantum Chem 106: 1020-1026, 2006},
  author       = {Sun, Mengtao},
  issn         = {0020-7608},
  keyword      = {electron-hole coherence,asFP595 chromoprotein,intramolecular charge and energy transfer},
  language     = {eng},
  number       = {4},
  pages        = {1020--1026},
  publisher    = {John Wiley & Sons},
  series       = {International Journal of Quantum Chemistry},
  title        = {Excited state properties of the chromophore of the asFP595 chromoprotein: 2D and 3D theoretical analyses},
  url          = {http://dx.doi.org/10.1002/qua.20815},
  volume       = {106},
  year         = {2006},
}