Influence of solvent relaxation on ultrafast excited-state proton transfer to solvent

T Kumpulainen, A Rosspeintner… - The journal of …, 2017 - ACS Publications
A thorough understanding of the microscopic mechanism of excited-state proton transfer
(ESPT) and the influence of the solvent environment on its dynamics are of great …

Computational investigation of explicit solvent effects and specific interactions of hydroxypyrene photoacids in acetone, DMSO, and water

N Sülzner, C Hättig - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
This work employs the correlated wavefunction-based methods ADC (2) and CC2 in
combination with the implicit solvent model COSMO to calculate the UV/Vis absorption and …

Broadband fluorescence reveals mechanistic differences in excited-state proton transfer to protic and aprotic solvents

P Verma, A Rosspeintner, B Dereka, E Vauthey… - Chemical …, 2020 - pubs.rsc.org
Excited-state proton transfer (ESPT) to solvent is often explained according to the two-step
Eigen–Weller model including a contact ion pair (CIP*) as an intermediate, but general …

Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC (2) and CC2

N Sülzner, C Hättig - The Journal of Physical Chemistry A, 2022 - ACS Publications
This work applies the thermodynamic Förster cycle to theoretically investigate the p K a*,
ie, excited-state p K a values of pyranine-derived superphotoacids developed by Jung and …

Water-based combifuge ink with unique tamper-evident features for anti-counterfeiting applications

K Muthamma, K Nair, D Sunil, SD Kulkarni… - Journal of Molecular …, 2022 - Elsevier
Unique characteristics of pigments in printing inks are essential in achieving multi-level
security features in genuine articles to combat counterfeiting. This study reports the …

Temperature Effects and Activation Barriers in Aqueous Proton-Uptake Reactions

B Antalicz, HJ Bakker - JACS Au, 2024 - ACS Publications
Aqueous proton transfer reactions are fundamental in biology and chemistry, yet kinetics
and mechanisms of strong base–weak acid reactions are not well understood. In this work …

Excited‐State Proton Transfer Dynamics of a Super‐Photoacid in Acetone‐Water Mixtures

N Sülzner, B Geissler, A Grandjean, G Jung… - …, 2022 - Wiley Online Library
Super‐photoacids, that is, photoacids with a negative value in the electronically excited
state, can trigger an excited‐state proton transfer (ESPT) to the solvent. For the neutral …

Excited-State Proton Transfer from Embedded Photoacids to Silanols on Mesostructured Surfaces: Role of Structural Heterogeneity

Y Sha, Z Guo, Y Han, Z Xue, M Li, Y Wan… - The Journal of …, 2023 - ACS Publications
As a common process in nature, excited-state proton transfer (ESPT) is becoming
increasingly attractive due to its wide applications in smart sensors and materials …

Reliable experimental method for determination of photoacidity revealed by quantum chemical calculations

JF Joung, M Jeong, S Park - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Photoacids are aromatic acids that exhibit significantly different acidities when they are
electronically excited. Three experimental methods have been extensively used to …

Capturing an Eigen complex in an acid-base reaction shows step-resolved molecularity

SH Lee, YJ Choi, YJ Kim, JM Kee, OH Kwon - Cell Reports Physical …, 2024 - cell.com
Summary In the Eigen-Weller framework, acid-base reactions are described as those
consisting of serial steps. The steps include the encounter of acid and base compounds …