Synthesis, morphology and theoretical calculation of 1H-benzotriazole aceto-hydrazide

Yan-Hua Cai*

Abstract

1H-benzotriazole aceto-hydrazide(BAH) was synthesized from 1H-Benzotriazole, chloroacetic acid, ethanol and hydrazine using liquid-phase method. The structure of BAH was characterized by FT-IR, 1H NMR. The studies on morphology showed that the most BAH were needle-like, and the average diameter of BAH was 30 μm. Theoretical calculation using Dmol3 indicated the HOMO and LUMO of BAH were -0.179748 eV and -0.098578 eV, respectively. And it was clear that the HOMO of BAH focused on the amide group, However, the LUMO focused on 1H-Benzotriazole. Thermal decomposition of BAH indicated heating rate could affect the decomposition of BAH, the decomposition temperature and mass increased with increasing of heating rate.