Photophysics, Excited-state Double-Proton Transfer and Hydrogen-bonding Properties of 5-Deazaalloxazines

2014 ◽  
pp. n/a-n/a ◽  
Author(s):  
Dorota Prukala ◽  
Igor Khmelinskii ◽  
Jacek Koput ◽  
Mateusz Gierszewski ◽  
Tomasz Pędziński ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Proton Transfer ◽  
Double Proton Transfer ◽  
Bonding Properties

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.

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

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
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