Correlation between Hydrogen Bonding Association Constants in Solution with Quantum Chemistry Indexes: The Case of Successive Association between Reduced Species of Quinones and Methanol

2012 ◽  
Vol 116 (43) ◽  
pp. 10638-10645 ◽  
Author(s):  
Annia Galano ◽  
Martín Gómez ◽  
Felipe J. González ◽  
Ignacio González
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemistry ◽  
Association Constants

Dissecting intermolecular interactions in the condensed phase of ibuprofen and related compounds: the specific role and quantification of hydrogen bonding and dispersion forces

2020 ◽  
Vol 22 (9) ◽  
pp. 4896-4904 ◽  
Author(s):  
V. N. Emel’yanenko ◽  
P. Stange ◽  
J. Feder-Kubis ◽  
S. P. Verevkin ◽  
R. Ludwig
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Quantum Chemistry ◽  
Intermolecular Interactions ◽  
Condensed Phase ◽  
Specific Role ◽  
Dispersion Interaction ◽  
Dispersion Forces ◽  
Related Compounds

Hydrogen bonding and dispersion interaction in liquid ibuprofen is analyzed by thermodynamic methods, infrared spectroscopy and quantum chemistry.

Experimental and Theoretical Evidence of the Bidentate Binding Mode of Dichloroacetamido Groups at the Upper Rim of Calix[4]arene Hydrogen-Bonding Anion Receptors

2004 ◽  
Vol 69 (5) ◽  
pp. 1063-1079 ◽  
Author(s):  
Alessandro Casnati ◽  
Francesca Bonetti ◽  
Francesco Sansone ◽  
Franco Ugozzoli ◽  
Rocco Ungaro
Keyword(s):  
Hydrogen Bonding ◽  
Binding Mode ◽  
Association Constants ◽  
Anion Binding ◽  
Anion Receptors ◽  
Binding Properties ◽  
Carboxylate Anions ◽  
Molecular Modeling Studies ◽  
Theoretical Evidence ◽  
Upper Rim

Calix[4]arenes in the 1,3-alternate conformation (1-3) and bearing activated amide groups at the upper rim have been synthesized and their anion binding properties studied and compared with conformationally mobile (4) or cone (Ib) receptors having the same binding groups. Association constants determined in CDCl3 show a stronger complexation for Y-shaped carboxylate anions and a higher efficiency for receptors (Ib and 3) bearing dichloroacetamido moieties as hydrogen bonding donor groups. Molecular modeling studies performed on the cone derivative (Ib) and its 1,3-alternate isomer (10) and ab initio calculations on 4-methoxyaniline derivatives (11-13) used as simplified models, reveal that the α,α-dichloroacetamido moieties bind anions in a bidentate fashion using both the N-H and the CHCl2 as hydrogen bonding donor groups. This explains the higher efficiency in carboxylate binding found for Ib and 3 that incorporate the dichloroacetamido binding unit in their structures.

Amide hydrogen bonding in organic medium

1980 ◽  
Vol 58 (13) ◽  
pp. 1372-1375 ◽  
Author(s):  
J. N. Spencer ◽  
Robert C. Garrett ◽  
Fred J. Mayer ◽  
Johanna E. Merkle ◽  
Carla R. Powell ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Proton Donor ◽  
Organic Medium ◽  
Association Constants ◽  
The Self ◽  
Amide Hydrogen ◽  
Theoretical Predictions ◽  
Self Association

Thermodynamic parameters for the self-association of N-methylformamide and N-methylacetamide in CCl4 solvent have been determined by infrared spectroscopy. The pure base calorimetric method was used to determine the enthalpy of hydrogen bond complex formation of N-methylformamide and N-methylacetamide with N,N-dimethylformamide, N,N-dimethylacetamide, ethyl acetate, and dioxane. Comparison of the calorimetric and spectroscopic results show that the dimers of N-methylformamide and N-methylacetamide are linear with hydrogen bond enthalpies of −2.9 and −3.9 kcal mol−1 respectively. The carbonyl group of N-methylacetamide was found to be a better proton accepter than the carbonyl of N-methylformamide in agreement with theoretical predictions. N-methylacetamide was found to be a better proton donor than N-methylformamide in disagreement with theoretical predictions. The dimer self-association constants appear to be larger than previously reported.

Hydrogen bonding in chloroform-thioether systems: An N.M.R. spectroscopic study

1974 ◽  
Vol 27 (2) ◽  
pp. 287 ◽  
Author(s):  
KW Jolley ◽  
LM Hughes ◽  
ID Watson
Keyword(s):  
Hydrogen Bonding ◽  
Spectroscopic Study ◽  
Molecular Complexes ◽  
Association Constants ◽  
Enthalpies Of Formation ◽  
Dimethyl Sulphide ◽  
Excess Enthalpies ◽  
Temperature Range ◽  
Enthalpies Of Mixing ◽  
The Ideal

The association constants of molecular complexes of chloroform with dimethyl sulphide, diethyl sulphide, tetrahydrothiophen and thiophen have been obtained by the use of N.M.R. spectroscopy over a temperature range from -50 to +50�C. The enthalpies of formation have been found from these results and used in the ideal associated model to predict the excess enthalpies of mixing.

scholarly journals From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

2003 ◽  
Vol 119 (12) ◽  
pp. 5965-5980 ◽  
Author(s):  
A. Daniel Boese ◽  
Amalendu Chandra ◽  
Jan M. L. Martin ◽  
Dominik Marx
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Quantum Chemistry ◽  
Ab Initio
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