Modeling of the Structure and Electronic Spectra of Green Fluorescent Protein Chromophore

被引：23

作者：

Bravaya, K. B. ^{[1
]}

Bochenkova, A. V. ^{[1
]}

Granovskii, A. A. ^{[1
]}

Nemukhin, A. V. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Fac Chem, Moscow 119992, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2008年 / 2卷 / 05期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1134/S1990793108050023

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The structure and electronic absorption spectra of a model green fluorescent protein chromophore were studied in the neutral, cationic, and anionic forms in the isolated state. The energies of S-0-S-1 vertical transitions were calculated using a new method based on a modified multiconfiguration quasi-degenerate perturbation theory (aug-MCQDPT2). This method was used to obtain quantitative estimates of S-0-S-1 vertical transition energies for chromophores in the isolated state, 2.54, 3.12, and 3.11 eV (the experimental values were 2.59, 3.05, and 2.99 eV) for the anionic, cationic, and neutral forms, respectively.

引用

页码：671 / 675

页数：5

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