AI Article Synopsis
- A cluster approximation was utilized to study how 5-amino-3-nitro-1H-1,2,4-triazole (ANTA) adsorbs onto the (001) surface of α-quartz, revealing a nearly parallel orientation of the compound.
- The binding between ANTA and the silica surface was analyzed using the atoms in molecules (AIM) method, highlighting that electron transfer affects the complex's structure and enhances hydrogen bonding.
- The study compared the redox properties of adsorbed ANTA with those in gas and hydrated forms, finding that the adsorbed form is less capable of redox transformations than the hydrated version.
Article Abstract
A cluster approximation was applied at the M05/tzvp level to model an adsorption of 5-amino-3-nitro-1H-1,2,4-triazole (ANTA) on the (001) surface of α-quartz. Structures of the obtained ANTA-silica complexes confirm a nearly parallel orientation of the nitro compound toward the surface. The atoms in molecules (AIM) method was applied to analyze binding between ANTA and the silica surface. Attachment or loss of an electron was found to lead to a significant deviation from coplanarity in the complexes and to a strengthening of a hydrogen bonding. Redox properties of the adsorbed ANTA were compared with those of gas-phase and hydrated species by calculation of the ionization potential, electron affinity, oxidation and reduction Gibbs free energies, and oxidation and reduction potentials. It was shown that the adsorbed ANTA has a lower ability to undergo redox transformations as compared to that of the hydrated one.
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| http://dx.doi.org/10.1021/acs.jpca.5b03393 | DOI Listing |
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