ARKIVOC ii, 85-106 (2012)

A theoretical study of the parent NH-benzazoles (benzimidazoles,indazoles and benzotriazoles): geometries, energies, acidity and basicity, NMR properties and molecular electrostatic potentials

The three parent N H-benzazoles, benzimidazole, indazole and benzotriaz ole, have been studied theoretically at the B3LYP/6-311++G(d,p) level. Opt imized geometries have been compared with those obtained by X-ray crystallography, energ ies with studies about tautomerism, acidbase properties with p Kas, and chemical shifts with those reported in the l iterature. As aromaticity probe, Schleyer's Nuclear Independent C hemical Shifts (NICS) were used and represented in two 3D isosurfaces of the electron density