Deuterium isotope effects of excited-state and ground-state double-proton-transfer processes of the 7-azaindole H-bonded dimer in 3-methylpentane

1986 ◽  
Vol 90 (11) ◽  
pp. 2362-2366 ◽  
Author(s):  
Kunihiro Tokumura ◽  
Yukari Watanabe ◽  
Michiya Itoh
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Ground State ◽  
Isotope Effects ◽  
Transfer Processes ◽  
Double Proton Transfer ◽  
Deuterium Isotope Effects

scholarly journals Double-Proton-Transfer Processes in Dithiooxamide:  UV-Induced Dithione → Dithiol Reaction and Ground-State Dithiol → Dithione Tunneling

2004 ◽  
Vol 108 (26) ◽  
pp. 5551-5558 ◽  
Author(s):  
Leszek Lapinski ◽  
Hanna Rostkowska ◽  
Artem Khvorostov ◽  
Müjgan Yaman ◽  
Rui Fausto ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Ground State ◽  
Transfer Processes ◽  
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.

Solvent-Modulated Ground-State Rotamerism and Tautomerism and Excited-State Proton-Transfer Processes ino-Hydroxynaphthylbenzimidazoles

2009 ◽  
Vol 113 (1) ◽  
pp. 56-67 ◽  
Author(s):  
Alfonso Brenlla ◽  
Flor Rodríguez-Prieto ◽  
Manuel Mosquera ◽  
Miguel A. Ríos ◽  
M. Carmen Ríos Rodríguez
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Ground State ◽  
Transfer Processes ◽  
Excited State Proton Transfer

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
Sign in / Sign up

Export Citation Format

Share Document