Proton dissociation and transfer in a phosphoric acid doped imidazole system

RSC Advances ◽  
2014 ◽  
Vol 4 (106) ◽  
pp. 61992-62008 ◽  
Author(s):  
Jittima Thisuwan ◽  
Kritsana Sagarik
Keyword(s):  
Phosphoric Acid ◽  
Proton Transfer ◽  
Proton Dissociation ◽  
System P ◽  
Bond Chain ◽  
Chain Lengths ◽  
Imidazole System ◽  
Dielectric Environment

Fluctuations of local-dielectric environment and H-bond chain lengths lead to intermediate complexes and proton transfer along the Im H-bond chains.

The mechanism of excited state proton dissociation in microhydrated hydroxylamine clusters

2016 ◽  
Vol 18 (7) ◽  
pp. 5564-5579 ◽  
Author(s):  
Jittima Thisuwan ◽  
Parichart Suwannakham ◽  
Charoensak Lao-ngam ◽  
Kritsana Sagarik
Keyword(s):  
Excited State ◽  
Chain Extension ◽  
Dissociation Mechanism ◽  
Proton Dissociation ◽  
Bond Chain ◽  
Dielectric Environment

Photoacid-dissociation mechanism in microhydrated NH2OH clusters consist of the S0 → S1 excitation, formation of the NH2O˙–H3O+˙ complex, H-bond chain extension and fluctuation of the local-dielectric environment.

scholarly journals Dynamics of structural diffusion in phosphoric acid hydrogen-bond clusters

RSC Advances ◽  
2017 ◽  
Vol 7 (35) ◽  
pp. 21492-21506 ◽  
Author(s):  
Parichart Suwannakham ◽  
Kritsana Sagarik
Keyword(s):  
Hydrogen Bond ◽  
Phosphoric Acid ◽  
Chain Length ◽  
Bond Chain ◽  
Dielectric Environment

For protonated H3PO4 clusters, the Eigen–Zundel–Eigen mechanism is enhanced by fluctuations in the H-bond chain length and local-dielectric environment, and can proceed without the reorientation of H3PO4 molecules as in the case of neat liquid H3PO4.

scholarly journals Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation

Micromachines ◽  
2021 ◽  
Vol 12 (6) ◽  
pp. 679
Author(s):  
Pouya Partovi-Azar ◽  
Daniel Sebastiani
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Proton Transfer ◽  
Density Functional ◽  
Photochemical Reactions ◽  
Transfer Energy ◽  
Functional Theory ◽  
Effective Potentials ◽  
Proton Dissociation ◽  
Dissociation Curves

Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T1 state with additional optimized effective potentials instead of calculations at S1. In this work, we focus on proton transfer from six prototypical photoacids to neighboring water molecules and show that the reference proton dissociation curves obtained at S1 states using time-dependent density functional theory can be reproduced with a reasonable accuracy by performing T1 calculations at density functional theory level with only one additional effective potential for the acidic hydrogens. We also find that the extra effective potentials for the acidic hydrogens neither change the nature of the T1 state nor the structural properties of solvent molecules upon transfer from the acids. The presented method is not only beneficial for theoretical studies on excited state proton transfer, but we believe that it would also be useful for studying other excited state photochemical reactions.

scholarly journals Proton transfer in hydrogen-bonded degenerate systems of water and ammonia in metal–organic frameworks

2019 ◽  
Vol 10 (1) ◽  
pp. 16-33 ◽  
Author(s):  
Dae-Woon Lim ◽  
Masaaki Sadakiyo ◽  
Hiroshi Kitagawa
Keyword(s):  
Proton Transfer ◽  
Metal Organic Frameworks ◽  
Proton Conductors ◽  
Degenerate System ◽  
New Class ◽  
System P ◽  
Metal Organic ◽  
Crystalline Metal ◽  
Hydrogen Bonded

Porous crystalline metal–organic frameworks (MOFs) are emerging as a new class of proton conductors through the hydrogen-bonded degenerate system.

Deciphering the excited state intramolecular charge-coupled double proton transfer in an asymmetric quinoline–benzimidazole system

2020 ◽  
Vol 44 (29) ◽  
pp. 12866-12874
Author(s):  
Gulshan Kumar ◽  
Kamaldeep Paul ◽  
Vijay Luxami
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Double Proton Transfer ◽  
System P

Asymmetrical H-bonding responsible for charge coupled-excited state intramolecular double proton transfer.

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