Experimental and statistical mechanical studies of heats of dilution of alkanols in pyridine derivatives based on ab initio calculations of hydrogen bonding energies

Enthalpy of cooperative hydrogen bonding in complexes of tertiary amines with aliphatic alcohols: Calorimetric study

“…[41,43,48,[50][51][52][53][54][55][56], are very close to each other. One can also notice that experimental data on hydrogen bonding enthalpies of alcohols with amines are smaller than results obtained by Heintz et al [8] and González et al [49] using ERAS statistical model.…”

“…Practically all molecules in solution form hydrogen bonds. Association degree of aliphatic alcohols is near to 100% [8,30]. Because alcohol molecule has oxygen atom with two lone electron pairs and only one acid proton, a quantity of free and H-bonded protons determines equilibrium between free and H-bonded molecules of alcohol.…”

“…Studies of hydrogen bond formation in aliphatic alcohols have been carried out with different experimental methods, for example, vapor pressure [3,4] and calorimetric measurements [5][6][7][8], infrared (FTIR) spectroscopy [9][10][11][12][13][14] and nuclear magnetic resonance (NMR) [15][16][17][18][19] techniques. The authors attempted to solve two major tasks in these studies.…”

Application of the extended real associated solution (ERAS) theory to excess molar enthalpies of benzaldehyde+1-alkanols (C1 to C5) at T=298.15K

“…1-Alkanols are of great interest nonideal compounds due to they can form complex structure [1], and while the fraction of ring complexes increases with the number of -CH 2 groups, the degree of association decreases [2]. There are several theoretical and experimental studies on the 1-alkanols and determine the molecular interactions of them in solution [3,4].…”

Response to “Comment on ‘New statistical mechanical model for calculating Kirkwood factors in self-associating liquid systems and its application to alkanol+cyclohexane mixtures’ ” [J. Chem. Phys. 127, 047101 (2008)]

“…I principally doubt whether such artificially constructed details reflect the real molecular liquid structure of alcohols and mixtures with other solvents. Our quantum mechanical ab initio calculations of alcohol clusters up to six members made on the highest possible level [5][6][7] revealed on enormous variety of structural details and a practically uncountable number of energetic minima, in particular, shallow minima of conformational isomers. Any attempt of involving significant structural details into a statistical thermodynamic theory has in the first place to account for essential features of these results of ab initio calculated cluster formations.…”