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Cover Image, Volume 38, Issue 18
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24840
Subject(s) - chromophore , solvation , protonation , deprotonation , cover (algebra) , chemistry , implicit solvation , electronic structure , computational chemistry , molecule , ion , photochemistry , organic chemistry , mechanical engineering , engineering
Photo‐absorption properties of p‐coumaric acid, the chromophore of photoactive yellow protein (PYP) in aqueous solution are investigated by a combination of electronic structure theory and statistical mechanics for molecular liquids. This hybrid approach is referred to as RISM‐SCF‐SEDD. Excitation energies of the chromophore in neutral, two monoanionic and dianionic forms are computed to elucidate the effect of the deprotonation and solvation on the spectroscopic properties. The electronic structures of the chromophore, especially phenolate anion and dianion forms, are strongly affected by solvation. On pg. 1567, Hirofumi Sato and colleagues also discuss the free energy difference between the four protonation‐states. (DOI: 10.1002/jcc.24784 )