Isotope effects associated with tunneling and double proton transfer in the hydrogen bonds of benzoic acid

2004 ◽  
Vol 120 (23) ◽  
pp. 11107-11119 ◽  
Author(s):  
Q. Xue ◽  
A. J. Horsewill ◽  
M. R. Johnson ◽  
H. P. Trommsdorff
Keyword(s):  
Hydrogen Bonds ◽  
Benzoic Acid ◽  
Proton Transfer ◽  
Isotope Effects ◽  
Double Proton Transfer

NMR study of kinetic HH/HD/DH/DD isotope effects on the tautomerism of acetylporphyrin: evidence for a stepwise double proton transfer

1993 ◽  
Vol 115 (11) ◽  
pp. 4554-4565 ◽  
Author(s):  
Martin Schlabach ◽  
Hans Heinrich Limbach ◽  
Edward Bunnenberg ◽  
Arthur Y. L. Shu ◽  
Bo Ragnar Tolf ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Isotope Effects ◽  
Double Proton Transfer ◽  
Nmr Study

PCILO study of hydrogen bond and proton transfer in systems 1-methylthymine-acetamide and 1-methylthymine-acetic acid

1981 ◽  
Vol 46 (4) ◽  
pp. 957-962 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bond ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Quantum Chemical ◽  
Potential Functions ◽  
Double Proton Transfer ◽  
Proton Potential ◽  
Pcilo Method

Complexes containing two hydrogen bonds of the systems 1-methylthymine-acetamide and 1-methylthymine-acetic acid have been studied by the quantum-chemical PCILO method. In accordance with experiment our PCILO calculations have shown that acetic acid forms stronger hydrogen bonds than acetamide with 1-methylthymine. Further the PCILO method has been used to study of double proton transfer in O-H...O and N-H...O bonds of the complexes 1-methylthymine-acetamide and 1-methylthymine-acetic acid. Using equilibrium O...O and N...O distances, the PCILO calculations have given one-minimum proton potential functions. The proton transfer has not been observed. At somewhat longer N...O and O...O distances (0.30 nm) the PCILO calculations indicate a second minimum as a shoulder.

Tunneling dynamics of double proton transfer in formic acid and benzoic acid dimers

2005 ◽  
Vol 122 (13) ◽  
pp. 134309 ◽  
Author(s):  
Zorka Smedarchina ◽  
Antonio Fernández-Ramos ◽  
Willem Siebrand
Keyword(s):  
Benzoic Acid ◽  
Proton Transfer ◽  
Formic Acid ◽  
Double Proton Transfer ◽  
Tunneling Dynamics
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