Photochemical reactions of o-alkenylphenols and 1-alkenyl-2-naphthol with alkylamines: amination via photoinduced proton transfer

1995 ◽  
pp. 459 ◽  
Author(s):  
Masahide Yasuda ◽  
Tatsuya Sone ◽  
Kimiko Tanabe ◽  
Kensuke Shima
Keyword(s):  
Proton Transfer ◽  
Photochemical Reactions ◽  
Photoinduced Proton Transfer

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.

Femtosecond dynamics of intramolecular photoinduced proton transfer in N-substituted 2-(2-aminophenyl)-4H-3,1-benzoxazin-4-ones

2010 ◽  
Vol 44 (6) ◽  
pp. 482-491 ◽  
Author(s):  
M. N. Khimich ◽  
F. E. Gostev ◽  
I. V. Shelaev ◽  
O. M. Sarkisov ◽  
E. A. Birgen ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Femtosecond Dynamics ◽  
Photoinduced Proton Transfer

Photoinduced proton transfer inside an engineered green fluorescent protein: a stepwise–concerted-hybrid reaction

2018 ◽  
Vol 20 (18) ◽  
pp. 12517-12526 ◽  
Author(s):  
Longteng Tang ◽  
Yanli Wang ◽  
Liangdong Zhu ◽  
Karen Kallio ◽  
S. James Remington ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Green Fluorescent Protein ◽  
Proton Transfer ◽  
Double Mutant ◽  
Fluorescent Protein ◽  
Protein A ◽  
Photoinduced Proton Transfer ◽  
Green Fluorescent

The photoinduced proton transfer inside an engineered GFP double mutant is a stepwise–concerted-hybrid reaction revealed by tunable ultrafast Raman spectroscopy.

Intermolecular photoinduced proton transfer in nile blue and oxazine 720

1996 ◽  
Vol 250 (3-4) ◽  
pp. 261-265 ◽  
Author(s):  
András Grofcsik ◽  
Miklós Kubinyi ◽  
W. Jeremy Jones
Keyword(s):  
Proton Transfer ◽  
Nile Blue ◽  
Photoinduced Proton Transfer

Photoinduced Proton Transfer and Rotational Motion of 1-Hydroxy-2-acetonaphthone in the S1State:  A Theoretical Insight into Its Photophysics

2000 ◽  
Vol 104 (36) ◽  
pp. 8424-8431 ◽  
Author(s):  
Juan Angel Organero ◽  
Miquel Moreno ◽  
Lucía Santos ◽  
José Maria Lluch ◽  
Abderrazzak Douhal
Keyword(s):  
Proton Transfer ◽  
Rotational Motion ◽  
Photoinduced Proton Transfer ◽  
Theoretical Insight ◽  
Insight Into
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