Abstract
Here, the impact of different groups on the geometrical parameters, dipole moments, atomic charges, stabilization and solvation energies, molecular electrostatic potentials, densities rings, positions IR and UV bands and NMR chemical shifts of all members of the series of 1X-benzotriazole derivatives (X= H, CH3, Cl, NH2 and OH) have been investigated by using hybrid B3LYP/6-311++G** calculations because, so far, correlations among their properties neither the vibrational analyses are reported yet. The polarity of N-X bonds, electronegativity, donor/acceptor characteristics of the different X groups were analysed for all members. The polarity of N1-X4 bonds have influence on dipole moments, volumes and on bond lengths of both rings while the chlorinated derivative has a higher reactivity due to its higher global electrophilicity index. NBO and AIM studies reveal the strong influence of Cl on densities of both rings of CBT and, on this derivative. Harmonic force fields evidence very good correlations between stretching force constants and assignments.