XRay, DFT, FTIR and thermal study of N-benzenesulfonyl-1H-1,2,3-benzotriazole, a potential antitrypanosomal and bactericidal agent.

N R SPERANDEO

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2018 vol. 1164 p. 200 - 200

0022-2860

-benzenesulfonyl-1H-1,2,3-benzotriazole (NBSBZT) is a compound with significant trypanocidal and bactericidal activities which we reported previously. In this work a combined experimental and theoretical study of its structural and molecular properties is communicated. The crystal structure of NBSBZT was determined by single crystal X-ray diffraction. The molecular vibrations and behavior on heating of NBSBZT were investigated by Fourier Transform Infrared (FTIR) Spectroscopy, Differential Scanning Calorimetry (DSC), Thermogravimetry(TG) and Hot Stage Microscopy (HSM). In parallel, Quantum Chemical calculations based on Density Functional Theory (DFT) and Scaled Quantum Mechanics methods were used to determine the geometrical,energetic and vibrational characteristics of NBSBZT. The study demonstrated that NBSBZT crystallized in the triclinic space group P‾1 (No. 2) with two inversion-related molecules in the unit cell (Z=2).Its overall molecular conformation can be described by