The one-dimensional model of Lippincott and Schroeder for hydrogen bond has Been re-examined and it has been shown that O-H bond distance depends on repulsive van der Waals and attractive electrostatic potentials.it has been shown that constant b in the van der Waals repulsion potential is not transferable to all hydrogen bonds. The possibility of obtaining the semi-empircal parameters i...

New guanidine-derived superbases with TBD-functionalized alkyl side chains have been developed using a computational DFT approach. Exploiting the high hydrogen bond basicity of TBD allowed access to systems with strong charge-assisted intramolecular hydrogen bonds in the protonated state. The enhanced stability of such guanidines is mirrored in their gas-phase basicities, which cover the range ...

Recent infrared pump-probe studies on alcohol oligomers in CCl(4) solution reveal that, following OH stretch excitation, ultrafast hydrogen bond (H-bond) breaking takes place on a time scale of 1 ps. To shed light on the mechanism of the H-bond breaking, we consider vibrational predissociation of the H-bonded methanol dimer. We construct a four-dimensional model for the dimer including the H-bo...

In the title compound, C(14)H(13)N(3)S·H(2)O, the thio-semicarbazide group is nearly planar, with a maximum deviation of 0.072 (2) Å from the ideal least-squares plane, and shows an E conformation. In the crystal packing, the water mol-ecules are involved in an extensive inter-molecular N-H⋯O hydrogen-bond network, assisted by O-H⋯S inter-actions, which link the independent mol-ecules into chai...

The title compound, C(10)H(11)I(2)NO, was prepared by the reaction of 3,5-diiodo-salicyl-aldehyde with propyl-amine in ethanol. The mol-ecule adopts an E conformation with respect to the C=N bond and the aromatic ring. The aromatic ring and the imino unit are close to being coplanar, with a dihedral angle of 2.6 (3)° between their planes. This planarity is assisted by the formation of an intra-...