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High‐level Ab Initio Absorption Spectra Simulations of Neutral, Anionic and Neutral+ Chromophore of Green Fluorescence Protein Chromophore Models in Gas Phase and Solution
Author(s) -
Georgieva Ivelina,
Aquino Adelia J. A.,
Trendafilova Natasha,
Lischka Hans
Publication year - 2017
Publication title -
photochemistry and photobiology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.818
H-Index - 131
eISSN - 1751-1097
pISSN - 0031-8655
DOI - 10.1111/php.12778
Subject(s) - chromophore , fluorescence , gas phase , chemistry , absorption (acoustics) , photochemistry , ab initio , absorption spectroscopy , phase (matter) , ab initio quantum chemistry methods , spectral line , analytical chemistry (journal) , molecular physics , computational chemistry , molecule , optics , physics , organic chemistry , astronomy
Semiclassical ab initio simulations of the absorption spectra of neutral and anionic p ‐hydroxybenzylidene‐2,3‐dimethylimidazolinone ( p ‐ HBDI ), a model chromophore of green fluorescent protein ( GFP ) and of a positively charged neutral (N+)‐ HBDI chromophore model, were performed in gas phase with the resolution‐of‐identity algebraic diagrammatic construction through second‐order ( RI ‐ ADC (2)) method. The calculated absorption spectra in gas phase are composed of one band centered at 3.51 eV ( HBDI ), 2.50 eV ( HBDI − ) and 3.02 eV ((N+)‐ HBDI ) owing to the absorption of the first 1 ππ * transition. Band maxima are redshifted by ~0.1 eV with respect to the corresponding vertical energies. The COSMO ‐ RI ‐ ADC (2) calculations of the first vertical excitation energy of HBDI , HBDI − and (N+)‐ HBDI forms in polar solution including microsolvation simulate the observed solvent redshift for neutral HBDI and the solvent blueshift of the HBDI − and (N+)‐ HBDI forms. The state‐specific solvation approach applied to TDDFT calculations reproduced the experimental solvent shifts for the three HBDI forms, demonstrating a more accurate theoretical description as compared to the linear‐response TDDFT approach.