Decomposition of triazole and 3-nitrotriazole upon low-energy electron attachment.

ABSTRACT: Compounds based on nitrotriazole have been studied for their application as potential radiosensitizers for the treatment of tumors and as energetic materials. In the former application, the initial reduction of the compounds may serve as a mechanism which leads to the formation of tumor-active species. In this study, we investigated the fundamental properties of anion formation in isolated 3-nitro-1,2,4-triazole (3NTR) molecules upon attachment of low-energy electrons. The resulting product anions formed were detected via mass spectrometry. Quantum chemical calculations were performed to study the dissociation pathways and to derive the threshold energies. We also studied the attachment of electrons to the native 1H-1,2,4-triazole (TR) molecule, revealing the influence of the

SUBMITTER: Saqib M 

PROVIDER: S-EPMC10207873 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature