X-ray, DFT, FTIR and thermal study of the antimicrobial N -benzenesulfonyl-1 H -1,2,3-benzotriazole

MAZZIERI, MARÍA R.

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Año: 2018

0022-2860

-benzenesulfonyl-1H-1,2,3-benzotriazole (NBSBZT) is a compound with significant trypanocidal and bactericidal activities previously reported by us. 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 de