A quantum chemical study of the HBr and HCN…HBr molecules: The effects of hydrogen bonding on molecular properties

1989 ◽  
Vol 157 (1-2) ◽  
pp. 115-122 ◽  
Author(s):  
George B. Bacskay
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Properties

Intra- and Intermolecular Hydrogen Bonding in 2-Phosphinylphenol:  A Quantum Chemical Study

1998 ◽  
Vol 102 (1) ◽  
pp. 274-279 ◽  
Author(s):  
Jack B. Levy ◽  
Ned H. Martin ◽  
István Hargittai ◽  
Magdolna Hargittai
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Intermolecular Hydrogen Bonding

Conformational analysis and intramolecular hydrogen bonding of cis-3-aminoindan-1-ol: a quantum chemical study

2013 ◽  
Vol 19 (11) ◽  
pp. 4837-4847 ◽  
Author(s):  
Djaffar Kheffache ◽  
Hind Guemmour ◽  
Azzedine Dekhira ◽  
Ahmed Benaboura ◽  
Ourida Ouamerali
Keyword(s):  
Hydrogen Bonding ◽  
Conformational Analysis ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen

Influence of Stacking on Hydrogen Bonding:  Quantum Chemical Study on Pyridine−Benzene Model Complexes

2004 ◽  
Vol 108 (28) ◽  
pp. 6038-6044 ◽  
Author(s):  
Pierre Mignon ◽  
Stefan Loverix ◽  
Frank De Proft ◽  
Paul Geerlings
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Model Complexes

scholarly journals Proton exchange between oxymethyl radical and acids and bases: semiempirical quantum-chemical study

2016 ◽  
pp. 22-32
Author(s):  
Irina Pustolaikina ◽  
Kamshat Kutzhanova ◽  
Irina Stadnik ◽  
Alfia Kurmanova
Keyword(s):  
Hydrogen Bonding ◽  
Exchange Reaction ◽  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Complex Structure ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Proton Exchange ◽  
Exchange Mechanism ◽  
Acid Base

The reactions with proton participation are widely represented in the analytical, technological and biological chemistry. Quantum-chemical study of the exchange processes in hydrogen bonding complexes will allow us to achieve progress in the understanding of the elementary act mechanism of proton transfer in hydrogen bonding chain as well as the essence of the acid-base interactions. Oxymethyl radical •CH2ОН is small in size and comfortable as a model particle that well transmits protolytic properties of paramagnetic acids having more complex structure. Quantum-chemical modeling of proton exchange reaction oxymethyl radical ∙CH2OH and its diamagnetic analog CH3OH with amines, carboxylic acids and water was carried out using UAM1 method with the help of Gaussian-2009 program. QST2 method was used for the search of transition state, IRC procedure was applied for the calculation of descents along the reaction coordinate. The difference in the structure of transition states of ∙CH2OH/ CH3OH with bases and acids has been shown. It has been confirmed that in the case of bases, consecutive proton exchange mechanism was fixed, and in the case of complexes with carboxylic acids parallel proton exchange mechanism was fixed. The similarity in the reaction behavior of paramagnetic and diamagnetic systems in the proton exchange has been found. It was suggested that the mechanism of proton exchange reaction is determined by the structure of the hydrogen bonding cyclic complex, which is, in turn, depends from the nature of the acid-base interactions partners.

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