Photoinduced Double Proton Transfer in the Glyoxal–Methanol Complex Revisited: The Role of the Excited States

2020 ◽  
Vol 16 (5) ◽  
pp. 3273-3286
Author(s):  
Andrzej Bil ◽  
Michał Andrzej Kochman
Keyword(s):  
Proton Transfer ◽  
Excited States ◽  
Double Proton Transfer

Excited-State Double Proton Transfer in 3-Formyl-7-azaindole:  Role of thenπ*State in Proton-Transfer Dynamics

2000 ◽  
Vol 104 (39) ◽  
pp. 8863-8871 ◽  
Author(s):  
Pi-Tai Chou ◽  
Guo-Ray Wu ◽  
Ching-Yen Wei ◽  
Mei-Ying Shiao ◽  
Yun-I Liu
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Double Proton Transfer

scholarly journals Role of intramolecular hydrogen bonding in the excited-state intramolecular double proton transfer (ESIDPT) of calix[4]arene: A TDDFT study

Open Physics ◽  
2016 ◽  
Vol 14 (1) ◽  
pp. 602-609 ◽  
Author(s):  
Se Wang ◽  
Zhuang Wang ◽  
Ce Hao
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Ground State ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonds ◽  
Double Proton Transfer ◽  
Intramolecular Hydrogen

AbstractThe time-dependent density functional theory (TDDFT) method was performed to investigate the excited-state intramolecular double proton transfer (ESIDPT) reaction of calix[4]arene (C4A) and the role of the intramolecular hydrogen bonds in the ESIDPT process. The geometries of C4A in the ground state and excited states (S1, S2 and T1) were optimized. Four intramolecular hydrogen bonds formed in the C4A are strengthened or weakened in the S2 and T1 states compared to those in the ground state. Interestingly, upon excitation to the S1 state of C4A, two protons H1 and H2 transfer along the two intramolecular hydrogen bonds O1-H1···O2 and O2-H2···O3, while the other two protons do not transfer. The ESIDPT reaction breaks the primary symmetry of C4A in the ground state. The potential energy curves of proton transfer demonstrate that the ESIDPT process follows the stepwise mechanism but not the concerted mechanism. Findings indicate that intramolecular hydrogen bonding is critical to the ESIDPT reactions in intramolecular hydrogen-bonded systems.

scholarly journals Analysis of Butyl Butyrate Mass Spectrum

2018 ◽  
Vol 10 (1) ◽  
pp. 11
Author(s):  
Abdalla Mustafa Walwil
Keyword(s):  
Mass Spectrum ◽  
Proton Transfer ◽  
Educational Work ◽  
Butyl Butyrate ◽  
Chemistry Students ◽  
Double Proton Transfer

The aim of this educational work is targeting chemistry students and interested instructors. The presented work will analyze the mass spectrum of butyl butyrate (butyl butanoate). The analysis will concentrate on the mechanisms showing how the characteristic fragments are formed. The mechanisms discussed in this paper include α-cleavage, β-cleavage, McLafferty Rearrangements, first and second proton transfer, a double proton transfer. 

The role of zero-field splitting and π-stacking interaction of different nitrogen-donor ligands on the optical properties of luminescent rhenium tricarbonyl complexes

2021 ◽  
Author(s):  
Plinio Cantero-López ◽  
Yoan Hidalgo-Rosa ◽  
Zoraida Sandoval-Olivares ◽  
Julián Santoyo-Flores ◽  
Pablo Mella ◽  
...  
Keyword(s):  
Excited States ◽  
Coordination Compounds ◽  
Donor Ligands ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Nitrogen Donor Ligands ◽  
Nitrogen Donor ◽  
Π Stacking Interaction ◽  
Rhenium Tricarbonyl

Rhenium tricarbonyl complexes are one of the most important classes of coordination compounds in inorganic chemistry. Exploring their luminescent excited states, lowest singlet (S1), and the lowest triplet (T1), is...

The Role of Conserved Residues in the DEDDh Motif: the Proton-Transfer Mechanism of HIV-1 RNase H

ACS Catalysis ◽  
2021 ◽  
pp. 7915-7927
Author(s):  
Simon L. Dürr ◽  
Olga Bohuszewicz ◽  
Dénes Berta ◽  
Reynier Suardiaz ◽  
Pablo G. Jambrina ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Rnase H ◽  
Transfer Mechanism ◽  
Conserved Residues ◽  
Hiv 1

scholarly journals Revealing the role of excited state proton transfer (ESPT) in excited state hydrogen transfer (ESHT): systematic study in phenol–(NH3)n clusters

2021 ◽  
Author(s):  
Christophe Jouvet ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Systematic Study ◽  
General Model ◽  
Hydrogen Transfer ◽  
Excited State Proton Transfer

A general model of excited state hydrogen transfer (ESHT) which unifies ESHT and the excited state proton transfer (ESPT) is presented from experimental and theoretical works on phenol–(NH3)n. The hidden role of ESPT is revealed.

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