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 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.

Heavy mass effect on excited-state double-proton transfer in the 7-azaindole dimer by Cl substitution

2007 ◽  
Vol 441 (4-6) ◽  
pp. 176-180 ◽  
Author(s):  
Xuan Zhang ◽  
Yusuke Komoto ◽  
Kenji Sakota ◽  
Masayuki Nakagaki ◽  
Haruyuki Nakano ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Mass Effect ◽  
Double Proton Transfer

Role of Solvent in Excited-State Proton Transfer in Hypericin

1994 ◽  
Vol 98 (34) ◽  
pp. 8352-8358 ◽  
Author(s):  
F. Gai ◽  
M. J. Fehr ◽  
J. W. Petrich
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Excited State Proton Transfer ◽  
Role Of Solvent

Ground and Excited-State Acetic Acid Catalyzed Double Proton Transfer in 2-Aminopyridine†

2003 ◽  
Vol 107 (18) ◽  
pp. 3244-3253 ◽  
Author(s):  
Fa-Tsai Hung ◽  
Wei-Ping Hu ◽  
Tsung-Hui Li ◽  
Chung-Chih Cheng ◽  
Pi-Tai Chou
Keyword(s):  
Acetic Acid ◽  
Excited State ◽  
Proton Transfer ◽  
Double Proton Transfer ◽  
Acid Catalyzed

Effect of number and different types of proton donors on excited-state intramolecular single and double proton transfer in bipyridine derivatives: theoretical insights

2020 ◽  
Vol 44 (19) ◽  
pp. 8018-8031
Author(s):  
Komsun Chaihan ◽  
Nawee Kungwan
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Vibrational Mode ◽  
Photophysical Properties ◽  
Reaction Energy ◽  
Topology Analysis ◽  
Double Proton Transfer ◽  
And Topology ◽  
Proton Donors ◽  
Different Types

Intra-HBs are strengthened upon photoexcitation, confirmed by red-shift in vibrational mode and topology analysis. Number and type of donors result in difference in photophysical properties. Occurrence of ESIPT depends on barrier and reaction energy.

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