Hydrogen bond. Environmental effects on proton potential curves. An SCRF MO CNDO/2 calculation of a water dimer

1975 ◽  
Vol 33 (1) ◽  
pp. 65-70 ◽  
Author(s):  
O. Tapia ◽  
E. Poulain ◽  
F. Sussman
Keyword(s):  
Hydrogen Bond ◽  
Environmental Effects ◽  
Water Dimer ◽  
Proton Potential ◽  
Potential Curves

Uncooperative Effect of Hydrogen Bond on Water Dimer

2021 ◽  
Vol 38 (1) ◽  
pp. 013101
Author(s):  
Danhui Li ◽  
Zhiyuan Zhang ◽  
Wanrun Jiang ◽  
Yu Zhu ◽  
Yi Gao ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Water Dimer

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.

scholarly journals Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond

2001 ◽  
Vol 114 (18) ◽  
pp. 7951-7961 ◽  
Author(s):  
M. in het Panhuis ◽  
P. L. A. Popelier ◽  
R. W. Munn ◽  
J. G. Ángyán
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Water Dimer ◽  
Induced Charge

Analysis of weakly bound structures: hydrogen bond and the electron density in a water dimer

2003 ◽  
Vol 666-667 ◽  
pp. 117-122 ◽  
Author(s):  
F Bartha ◽  
O Kapuy ◽  
C Kozmutza ◽  
C Van Alsenoy
Keyword(s):  
Hydrogen Bond ◽  
Electron Density ◽  
Water Dimer ◽  
Weakly Bound

Hydrogen bonds and proton transfer in imidazole oligomers and (imidazole)2H(+) system: quantum-chemical calculations

1980 ◽  
Vol 45 (12) ◽  
pp. 3482-3487 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Quantum Chemical ◽  
Equilibrium Distance ◽  
Hydrogen Bond Energy ◽  
Proton Potential ◽  
Pcilo Method ◽  
System Quantum ◽  
Semi Empirical

The semi-empirical PCILO method has been applied to study of hydrogen bonds and proton transfer in linear n-mers of imidazole (n = 3). The calculated hydrogen bond energy in the dimer is 30.64 kJ mol-1. In imidazole trimer interaction energy of the "second" hydrogen bond increased to 32.02 kJ mol-1. One-minimum functions only have been found by calculations of the proton potential functions in imidazole dimer and trimer for the equilibrium distances RN...N. For somewhat longer distances RN...N = 0.30 nm a second minimum was observed as shoulder. On the contrary, for the (imidazole)2H(+) system the proton potential curve has two minima for the equilibrium distance RN...N = 0.252 nm, the second minimum is more stable by 3.97 kJ mol-1.

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