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

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.

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.

Direct measurement of proton dissociation in thhe excited state of protonated 1-aminopyrene with picosecond pulses

1979 ◽  
Vol 62 (2) ◽  
pp. 408-411 ◽  
Author(s):  
Haruo Shizuka ◽  
Kinzo Tsutsumi ◽  
Hiroshi Takeuchi ◽  
Ikuzo Tanaka
Keyword(s):  
Excited State ◽  
Direct Measurement ◽  
Picosecond Pulses ◽  
Proton Dissociation

Sodium chloride effect on the excited-state proton dissociation reaction of naphthols: water structure in the presence of sodium chloride

1986 ◽  
Vol 90 (25) ◽  
pp. 6708-6714 ◽  
Author(s):  
Haruo Shizuka ◽  
Toshiaki Ogiwara ◽  
Akiko Narita ◽  
Minoru Sumitani ◽  
Keitaro Yoshihara
Keyword(s):  
Excited State ◽  
Sodium Chloride ◽  
Water Structure ◽  
Dissociation Reaction ◽  
Proton Dissociation ◽  
Chloride Effect

Renilla Bioluminescence: A Morphologic Approach to the Location of Photocytes

1974 ◽  
Vol 32 ◽  
pp. 208-209
Author(s):  
Ben O. Spurlock ◽  
Milton J. Cormier
Keyword(s):  
Excited State ◽  
Ground State ◽  
Molecular Basis ◽  
Light Emission ◽  
Chemical Basis ◽  
Electronic Excited State ◽  
Colonial Form ◽  
The Common ◽  
Eighteenth And Nineteenth Centuries ◽  
Catalyzed Oxidation

The phenomenon of bioluminescence has fascinated layman and scientist alike for many centuries. During the eighteenth and nineteenth centuries a number of observations were reported on the physiology of bioluminescence in Renilla, the common sea pansy. More recently biochemists have directed their attention to the molecular basis of luminosity in this colonial form. These studies have centered primarily on defining the chemical basis for bioluminescence and its control. It is now established that bioluminescence in Renilla arises due to the luciferase-catalyzed oxidation of luciferin. This results in the creation of a product (oxyluciferin) in an electronic excited state. The transition of oxyluciferin from its excited state to the ground state leads to light emission.

Integration of Core-Edge Spectroscopy Methods for the Study of Polymers

1996 ◽  
Vol 54 ◽  
pp. 154-155
Author(s):  
E. G. Rightor
Keyword(s):  
Excited State ◽  
Polymer Blends ◽  
Gas Phase ◽  
Spatial Resolution ◽  
High Spatial Resolution ◽  
Electronic States ◽  
Core Electron ◽  
Bulk Solids ◽  
Development Application

Core edge spectroscopy methods are versatile tools for investigating a wide variety of materials. They can be used to probe the electronic states of materials in bulk solids, on surfaces, or in the gas phase. This family of methods involves promoting an inner shell (core) electron to an excited state and recording either the primary excitation or secondary decay of the excited state. The techniques are complimentary and have different strengths and limitations for studying challenging aspects of materials. The need to identify components in polymers or polymer blends at high spatial resolution has driven development, application, and integration of results from several of these methods.

Examining the degradation of environmentally-daunting per- and poly-fluoroalkyl substances from a fundamental chemical perspective

2020 ◽  
Vol 22 (31) ◽  
pp. 17659-17667 ◽  
Author(s):  
Antonio H. da S. Filho ◽  
Gabriel L. C. de Souza
Keyword(s):  
Excited State

In this work, ground and excited-state properties were used as descriptors for probing mechanisms as well as to assess potential alternatives for tackling the elimination of per- and poly-fluoroalkyl substances (PFAS).

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