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.

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.

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.

Proton dissociation of azulenium cations in the excited state

1968 ◽  
Vol 90 (16) ◽  
pp. 4238-4242 ◽  
Author(s):  
K. H. Grellmann ◽  
E. Heilbronner ◽  
P. Seiler ◽  
A. Weller
Keyword(s):  
Excited State ◽  
Proton Dissociation

The Way of Obtain C5H8O+ Fragments Based on Laser-Induced Calculation

2012 ◽  
Vol 152-154 ◽  
pp. 271-275
Author(s):  
Ying Zhu ◽  
Hong Bin Chen ◽  
Yan Ling Wang ◽  
Di Wu
Keyword(s):  
Excited State ◽  
Excited States ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Basis Set ◽  
Imaginary Frequency ◽  
Dissociation Mechanism ◽  
The Way

Abstract：Our theoretical study aims to analyze ionization and dissociation mechanism of cyclopentanone in the excited states and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, and 6-31+G (d, p) basis set, we calculated the frequency of excited state of cyclopentanone ion molecule. We have investigated the different vibration patterns of C-C bond and C-H bond under different excited states with imaginary frequency. Five dissociation channels have been obtained. Generally, the possible dissociation fragments in the excited state。

The Way of Obtain C6H10O+ Fragments Laser-Induced by C7H12O+ Excited State

2012 ◽  
Vol 152-154 ◽  
pp. 255-259
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu ◽  
Di Wu
Keyword(s):  
Excited State ◽  
Theoretical Calculation ◽  
Vibration Mode ◽  
Theoretical Calculations ◽  
Fragment Analysis ◽  
Ion Fragmentation ◽  
Dissociation Mechanism ◽  
The Way

We issue the theoretical calculation of C7H12O+ excited state, the corresponding vibration mode is given by the Gaussian03 calculation; In the analysis of vibration mode, it gives the possibility of C7H12O+ dissociation into fragments and the corresponding fragment analysis. In order to obtain relevant data of the fragments dissociation mechanism, we take the way analysis of C6H10O+ ion fragmentation as an example, then the bridge of experiment and theoretical calculations will provide a reference basis.

The Conjecture of Obtain C5H8O+ Fragments by Cycloheptanone Ion Excited State

2014 ◽  
Vol 513-517 ◽  
pp. 227-230
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Theoretical Calculation ◽  
Theoretical Study ◽  
Vibration Mode ◽  
Theoretical Calculations ◽  
Cyclic Ketone ◽  
Fragment Analysis ◽  
Ion Fragmentation ◽  
Dissociation Mechanism ◽  
The Way

Our theoretical study aims to The way of obtain C5H8O+ fragments laser-induced by cyclic ketone ion ( C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. On the issue of theoretical calculation of C7H12O+ excited state, the corresponding vibration mode is given by the Gaussian03 calculation; in the analysis of vibration mode, it gives the possibility of C7H12O+ dissociation into fragments and the corresponding fragment analysis. In order to obtain relevant data of the fragments dissociation mechanism, we take the way analysis of C5H8O+ ion fragmentation as an example, then the bridge of experiment and theoretical calculations will provide a reference basis.

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