Tautomerism, a particular case of isomerism, plays an important role in modern organic
chemistry, biochemistry, medicinal chemistry, pharmacology, molecular biology, and life …

This article is probably the first such comprehensive review of theoretical methods for
estimating the energy of intramolecular hydrogen bonds or other interactions that are …

We present high-level ab initio calculations for representative group of molecules
possessing the intramolecular interaction of the X··· O type (X= F, Cl, Br, and I). Few …

A method for evaluating the energy of intramolecular hydrogen bridges utilizing the rotation
barriers of the donor and/or of the acceptor groups is proposed. The procedure has been …

The current data on the structure of formazans in crystals and in solutions are considered
and some problems of tautomeric and conformational equilibria are discussed. Some novel …

All the plausible conformations of β-aminoacrolein (AMAC) have been investigated by the
Bekes-Lee-Yang-Parr (B3LYP) nonlocal density functional with extended 6-311++ G** basis …

Despite the current interest in structure and reactivity of sub-valent main group compounds,
neutral boron analogues of N-heterocyclic carbenes have been elusive due to their high …

Relationships between the Y••• X bond critical point (BCP) properties or the Y••• X distance
and the halogen bond interaction energy were analyzed in detail by theoretical methods for …

The interaction energy of the C–H··· O intramolecular interaction is estimated by several
methods for a large group of systems possessing a quasi-cyclic six-membered ring. In the …

In this rewiev, the structure of formazans and of tetrazolium salts has been described.
Furthermore, importance and usage of formazan-tetrazolyum systems have been explained …