Abstract
Benzylpentazole (B) and its derivatives (B-NH 2 ~ B-NF 2 ) with electron-donating group (−NH2, −NHMe, −NMe2, and−OH) and electron-withdrawing group (−NO2, −CN, −CF3 and −NF2) were studied using density functional theory to assess their potentials for replacing phenylpentazole (PhN 5 ) as cyclo-N5 − precursor. The pyrolysis mechanisms of the N5 ring and the C─N bond connecting pentazole and benzyl, bond lengths, and atomic charge have been investigated for revealing the effects of substituents on stability and assessing the possibilities of benzylpentazoles as cyclo-N5 − precursor. Substituents especially electron-withdrawing groups lower the N5 ring stability and the C─N bond stability of B simultaneously. Compared to PhN 5 , benzylpentazoles mostly possess higher activation energy for the N5 ring decomposition (81.2 ~ 101.7 kJ/mol), lower C─N bond dissociation energy (385.6 ~ 452.8 kJ/mol), and higher chemical stability (7.83 ~ 8.49 eV). B and B-NMe 2 with the highest N5 ring stability, appropriate C─N bond stability, and chemical stability are the most potential candidates for replacing PhN 5 as cyclo-N5 − precursor.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
