High Level and Dual Level Direct Dynamics in the Intramolecular Proton Transfer of Hydrogenoxalate Anion. Influence of Tunneling and Isotopic Effect

1998 ◽  
Vol 102 (17) ◽  
pp. 2954-2961 ◽  
Author(s):  
Antonio Fernández-Ramos ◽  
Jesús Rodríguez-Otero ◽  
Miguel A. Ríos
Keyword(s):  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Isotopic Effect ◽  
Direct Dynamics ◽  
High Level

Intramolecular proton transfer direct dynamics in the glycolate anion: Isotope effects

1997 ◽  
Vol 107 (7) ◽  
pp. 2407-2414 ◽  
Author(s):  
Antonio Fernández-Ramos ◽  
Jesús Rodrı́guez-Otero ◽  
Miguel A. Rı́os
Keyword(s):  
Proton Transfer ◽  
Isotope Effects ◽  
Intramolecular Proton Transfer ◽  
Direct Dynamics

scholarly journals Excited state intramolecular proton transfer in hydroxyanthraquinones: Toward predicting fading of organic red colorants in art

2019 ◽  
Vol 5 (9) ◽  
pp. eaaw5227 ◽  
Author(s):  
J.A. Berenbeim ◽  
S. Boldissar ◽  
S. Owens ◽  
M.R. Haggmark ◽  
G. Gate ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Excited State ◽  
Proton Transfer ◽  
Gas Phase ◽  
Intramolecular Proton Transfer ◽  
Structural Trend ◽  
Works Of Art ◽  
Proton Transfers ◽  
Proposed Model ◽  
High Level

Compositionally similar organic red colorants in the anthraquinone family, whose photodegradation can cause irreversible color and stability changes, have long been used in works of art. Different organic reds, and their multiple chromophores, suffer degradation disparately. Understanding the details of these molecules’ degradation therefore provides a window into their behavior in works of art and may assist the development of improved conservation methods. According to one proposed model of photodegradation dynamics, intramolecular proton transfer provides a kinetically favored decay pathway in some photoexcited chromophores, preventing degradation-promoting electron transfer (ET). To further test this model, we measured excited state lifetimes of substituted gas-phase anthraquinones using high-level theory to explain the experimental results. The data show a general structural trend: Anthraquinones with 1,4-OH substitution are long-lived and prone to damaging ET, while excited state intramolecular proton transfers promote efficient quenching for hydroxyanthraquinones that lack this motif.

scholarly journals An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone

2021 ◽  
Vol 154 (18) ◽  
pp. 184107
Author(s):  
Michele Nottoli ◽  
Mattia Bondanza ◽  
Filippo Lipparini ◽  
Benedetta Mennucci
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Enhanced Sampling
Sign in / Sign up

Export Citation Format

Share Document