Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Energy for Energetic Ionic Liquids

2016 ◽  
Vol 120 (30) ◽  
pp. 6059-6063 ◽  
Author(s):  
Caleb M. Carlin ◽  
Mark S. Gordon
Keyword(s):  
Ionic Liquids ◽  
Proton Transfer ◽  
Ab Initio ◽  
Proton Affinity ◽  
Transfer Energy ◽  
Energetic Ionic Liquids

Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O]+System. The Proton Affinity of HSO

2000 ◽  
Vol 104 (19) ◽  
pp. 4636-4647 ◽  
Author(s):  
Brian K. Decker ◽  
Nigel G. Adams ◽  
Lucia M. Babcock ◽  
T. Daniel Crawford ◽  
Henry F. Schaefer
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Proton Affinity

Proton affinity and proton transfer energy for selected organic molecules

2005 ◽  
Author(s):  
T. Wroblewski ◽  
L. Ziemczonek ◽  
K. Szerement ◽  
G. P. Karwasz
Keyword(s):  
Proton Transfer ◽  
Proton Affinity ◽  
Organic Molecules ◽  
Transfer Energy

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.

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