Ground-State Reverse Double Proton Transfer of 7-Azaindole

1998 ◽  
Vol 120 (49) ◽  
pp. 12927-12934 ◽  
Author(s):  
Pi-Tai Chou ◽  
Wei-Shan Yu ◽  
Youn-Chan Chen ◽  
Ching-Yen Wei ◽  
Shannon Studer Martinez
Keyword(s):  
Proton Transfer ◽  
Ground State ◽  
Double Proton Transfer

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.

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. 

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
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