Excited state properties of the chromophore of the asFP595 chromoprotein: 2D and 3D theoretical analyses
(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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https://lup.lub.lu.se/record/418153
- author
- Sun, Mengtao LU
- organization
- publishing date
- 2006
- 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 Inc.
- external identifiers
-
- wos:000235104000028
- scopus:32044460503
- ISSN
- 0020-7608
- DOI
- 10.1002/qua.20815
- 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
- d8ff8b74-4c03-4764-b79d-a61c9e721b40 (old id 418153)
- date added to LUP
- 2016-04-01 12:05:22
- date last changed
- 2022-01-26 22:40:43
@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}},
keywords = {{electron-hole coherence; asFP595 chromoprotein; intramolecular charge and energy transfer}},
language = {{eng}},
number = {{4}},
pages = {{1020--1026}},
publisher = {{John Wiley & Sons Inc.}},
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}},
doi = {{10.1002/qua.20815}},
volume = {{106}},
year = {{2006}},
}