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- Title
A DFT-D study on the stability and intramolecular interactions of the salts of 1,2,3- and 1,2,4-triazoles.
- Authors
Zhang, Xueli; Gong, Xuedong
- Abstract
Nitrogen-rich 1,2,4-triazole ( 1) and 1,2,3-triazole ( 2) react as bases with the oxygen-rich acids HNO3 ( a), HN(NO2)2 ( b), and HClO4 ( c) to produce energetic salts ( 1a, 1b, and 1c and 2a, 2b, and 2c, respectively) potentially applicable to composite explosives and propellants. In this study, these salts were studied with the dispersion-corrected density functional theory. For the isomers such as 1a and 2a, the more negative Δr Gm of the formation reaction leads to a higher thermally stable salt. The ability to form intramolecular hydrogen bonds predicted with the quantum theory of atoms in molecules has the order of 2 > 1. Different hydrogen bonds result in different second-order perturbation energies, redshifts in IR, and electron density differences. The charge transfer, binding energy, dispersion energy, lattice energy, and energy gap between frontier orbits in the salts of 1 are larger than those of 2, which is helpful for stabilizing the former, and 1 is more obviously stabilized than 2 by formation of salts. Different conformations of 1 and 2 hardly affect the frontier orbital distributions. Base 1 is a more preferred base than 2 to form salts.
- Subjects
TRIAZOLES; DENSITY functional theory; HYDROGEN bonding interactions; INTRAMOLECULAR charge transfer; QUANTUM chemistry
- Publication
Canadian Journal of Chemistry, 2014, Vol 92, Issue 11, p1111
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2014-0343