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Issue 51, 2014
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The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies

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Abstract

The excited-state proton transfer (ESPT) behavior of 4-hydroxybenzoic acid is studied by means of steady-state spectroscopy and theoretical calculations to obtain insight of the excited state dynamics. The large Stokes shift for 4-hydroxybenzoate (4HB) at the pH value of the microenvironment of 6.74 indicates that the ESPT process took place. The proton transfer dynamics of the water-bridged complexes, 4HB·(H2O)x, with two different water chain lengths is investigated using density functional theory and time-dependent density functional theory. The constructed potential energy curves among the optimized 4HB·(H2O)x (enol form) and 4KB·(H2O)x (keto form) geometries at the ground and the first singlet excited state indicate that the ESPT indeed occurs as the barrier is less than 10 kcal mol−1. In addition, the driving force is confirmed by NBO population analysis.

Graphical abstract: The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies

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Publication details

The article was received on 28 Mar 2014, accepted on 27 May 2014 and first published on 27 May 2014


Article type: Paper
DOI: 10.1039/C4RA02746A
Citation: RSC Adv., 2014,4, 27078-27083
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    The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies

    J. Cheng, D. Liu and M. Wang, RSC Adv., 2014, 4, 27078
    DOI: 10.1039/C4RA02746A

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