Journal of Chemical Theory and Computation, volume 5, issue 7, pages 1895-1906
Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore. 1. Electronically excited and ionized states of the anionic chromophore in the gas phase
Publication type: Journal Article
Publication date: 2009-06-25
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.5
ISSN: 15499618, 15499626
Physical and Theoretical Chemistry
Computer Science Applications
Abstract
We present the results of quantum chemical calculations of the electronic properties of the anionic form of the green fluorescent protein chromophore in the gas phase. The vertical detachment energy of the chromophore is found to be 2.4-2.5 eV, which is below the strongly absorbing ππ* state at 2.6 eV. The vertical excitation of the lowest triplet state is around 1.9 eV, which is below the photodetachment continuum. Thus, the lowest bright singlet state is a resonance state embedded in the photodetachment continuum, whereas the lowest triplet state is a regular bound state. Based on our estimation of the vertical detachment energy, we attribute a minor feature in the action spectrum as due to the photodetachment transition. The benchmark results for the bright ππ* state demonstrated that the scaled opposite-spin method yields vertical excitation within 0.1 eV (20 nm) from the experimental maximum at 2.59 eV (479 nm). We also report estimations of the vertical excitation energy obtained with the equation-of-motion coupled cluster with the singles and doubles method, a multireference perturbation theory corrected approach MRMP2 as well as the time-dependent density functional theory with range-separated functionals. Expanding the basis set with diffuse functions lowers the ππ* vertical excitation energy by 0.1 eV at the same time revealing a continuum of "ionized" states, which embeds the bright ππ* transition.
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- We do not take into account publications that without a DOI.
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Epifanovsky E. et al. Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore. 1. Electronically excited and ionized states of the anionic chromophore in the gas phase // Journal of Chemical Theory and Computation. 2009. Vol. 5. No. 7. pp. 1895-1906.
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Epifanovsky E., Polyakov I., Grigorenko B., Nemukhin A., Krylov A. I. Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore. 1. Electronically excited and ionized states of the anionic chromophore in the gas phase // Journal of Chemical Theory and Computation. 2009. Vol. 5. No. 7. pp. 1895-1906.
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TY - JOUR
DO - 10.1021/ct900143j
UR - https://doi.org/10.1021%2Fct900143j
TI - Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore. 1. Electronically excited and ionized states of the anionic chromophore in the gas phase
T2 - Journal of Chemical Theory and Computation
AU - Polyakov, Igor
AU - Epifanovsky, Evgeny
AU - Grigorenko, Bella
AU - Nemukhin, Alexander
AU - Krylov, Anna I.
PY - 2009
DA - 2009/06/25 00:00:00
PB - American Chemical Society (ACS)
SP - 1895-1906
IS - 7
VL - 5
SN - 1549-9618
SN - 1549-9626
ER -
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@article{2009_Epifanovsky,
author = {Igor Polyakov and Evgeny Epifanovsky and Bella Grigorenko and Alexander Nemukhin and Anna I. Krylov},
title = {Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore. 1. Electronically excited and ionized states of the anionic chromophore in the gas phase},
journal = {Journal of Chemical Theory and Computation},
year = {2009},
volume = {5},
publisher = {American Chemical Society (ACS)},
month = {jun},
url = {https://doi.org/10.1021%2Fct900143j},
number = {7},
pages = {1895--1906},
doi = {10.1021/ct900143j}
}
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MLA
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Epifanovsky, Evgeny, et al. “Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore. 1. Electronically excited and ionized states of the anionic chromophore in the gas phase.” Journal of Chemical Theory and Computation, vol. 5, no. 7, Jun. 2009, pp. 1895-1906. https://doi.org/10.1021%2Fct900143j.