A quantum-chemical study of phenol self-association of open and cyclic dimers and trimers

1984 ◽  
Vol 49 (4) ◽  
pp. 759-763 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Positive Cooperativity ◽  
Pcilo Method ◽  
Self Association

Itermolecular hydrogen bond in the open/linear and cyclic/closed dimers and trimers of phenol has been studied by means of the quantum-chemical PCILO method. Our calculations have shown that the open /linear associate is more stable in the case of the dimers. On the contrary, the cyclic/closed associate is more stable in the case of the trimers. Positive cooperativity has been observed by formation of both the open/linear and cyclic/closed trimers

Quantum-chemical study of N-methylacetamide and N,N-dimethylacetamide as models for peptidic bond in hydrogen-bond interaction with water, methanol and phenol

1983 ◽  
Vol 48 (11) ◽  
pp. 3214-3222 ◽  
Author(s):  
Milan Remko ◽  
Ivan Sekerka ◽  
Vladimír Frecer
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Geometry Optimization ◽  
Chemical Study ◽  
Hydrogen Bond Interaction ◽  
Proton Donors ◽  
Pcilo Method ◽  
Peptide Hydrogen

The PCILO quantum-chemical method with geometry optimization has been used to study rotation barriers of methyl groups in N-methylacetamide and N,N-dimethylacetamide. In all the cases studied, the eclipsed conformation have been found to be the most stable. Cis form of N-methylacetamide is less stable than the corresponding trans form by 2.0 kJ mol-1. Moreover, the PCILO method has been used to study linear n-mers (n = 4) of N-methylacetamide. On going from the dimer to tri- and tetramers, the hydrogen-bond energies have been found non-additive, and positive cooperativity has been observed. Finally, hydrogen-bond complexes have been studied which were formed by C=O groups of N-methylacetamide and N,N-dimethylacetamide with water, methanol or phenol as proton-donors. The said proton-donors have been found to act as breakers of inter-peptide hydrogen bonds N-H...O=C. The hydrogen bonds formed by methanol are somewhat stronger than those formed by water. In accordance with experiment, the strongest hydrogen bonds with the studied proton-acceptors are formed by phenol.

OH⋯S intramolecular hydrogen bond in thiomalonaldehyde derivatives; a quantum chemical study

2011 ◽  
Vol 963 (2-3) ◽  
pp. 517-524 ◽  
Author(s):  
A. Nowroozi ◽  
H. Roohi ◽  
H. Hajiabadi ◽  
H. Raissi ◽  
E. Khalilinia ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Intramolecular Hydrogen

A quantum chemical study of self-association of HAlBu 2 i and ClAlBu 2 i

2011 ◽  
Vol 52 (1) ◽  
pp. 27-34 ◽  
Author(s):  
E. Yu. Pankratyev ◽  
S. L. Khursan ◽  
T. V. Tyumkina ◽  
L. M. Khalilov
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Self Association

NH···S and SH···N intramolecular hydrogen bond in β-thioaminoacrolein: A quantum chemical study

2010 ◽  
Vol 111 (12) ◽  
pp. 3008-3016 ◽  
Author(s):  
A. Nowroozi ◽  
H. Roohi ◽  
M. Poorsargol ◽  
P. Mohammadzadeh Jahani ◽  
H. Hajiabadi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Intramolecular Hydrogen
Sign in / Sign up

Export Citation Format

Share Document