Hydrogen bonding in (substituted benzene)·(water) clusters with n≤4

π-hydrogen bonding between water and aromatic hydrocarbons at high temperatures and pressures

“…We have analyzed a correlation of the OH stretching frequencies with the ionization potentials of the solvent hydrocarbons using a charge transfer theory for hydrogen bonding. The charge transfer distance between the water molecule and the solvent aromatic ring estimated by that model is consistent with the structure of a waterbenzene complex obtained by a jet-cooled microwave spectroscopy 13 and theoretical calculations. 15 This fact suggests that the -hydrogen bond between water and aromatic hydrocarbons exists even at high temperatures under pressure.…”

“…10 Comparison of the peak wave numbers of water bands of the complexes and isolated water indicated -hydrogen bond interactions between a water molecule and a phenyl ring. The ground-state microwave spectroscopy 11 and the resonant iondip infrared spectroscopy 12,13 of jet-cooled water-benzene mixture have revealed gas-phase structure of the waterbenzene complex, in which the hydrogen atom of a water molecule points towards the benzene ring. Ab initio calculations have shown that the order of magnitude of the binding energy of the water-benzene complex is 7-12 kJ mol Ϫ1 , 11,14 -16 which is intermediate between the binding energy of van der Waals complexes and that of typical hydrogen-bonded complexes.…”

Hydrogen Bonding in Aromatic Alcohol-Water Clusters: A Brief Review

“…Therefore, systematic study on the hydrogen bond can reveal invaluable information for the structure and biochemical activity of protein. Since there are extremely many solvent molecules in the solution phase, however, it is more useful to study the hydrogen bonding in the clusters [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] consisting of a solute and a few solvent molecules.…”

Computational Study of Catechol-(H?O)?(n=1-3) Clusters

“…Since there are enormous number of solvent molecules in solution phase, they cannot explicitly be treated except by employing the approximations based on polarizable continuum model, 1,2 which is still being developed. Alternatively, the solution phase may be approximated as clusters, [3][4][5][6][7][8][9][10][11][12][13][14][15][16] in which a number of solvent molecules surround the solute to form a certain configuration. The properties of solution depending on the arrangement of solvent molecules around the solute may be efficiently studied by employing this approach.…”