title: Structure and Redox Properties of 5-Amino-3-nitro-1H-1,2,4-triazole (ANTA) Adsorbed on a Silica Surface: A DFT M05 Computational Study.
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.
authors.affiliation: †Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, Jackson, Mississippi 39217, United States.|‡Department of Organic Chemistry, Oles Honchar Dnipropetrovsk National University, Dnipropetrovsk, 49000, Ukraine.
authors.forename: Liudmyla K
authors.initials: LK
authors.lastname: Sviatenko
authors.affiliation: §HX5, LLC, 3530 Manor Drive, Vicksburg, Mississippi 39180, United States.
authors.forename: Leonid
authors.initials: L
authors.lastname: Gorb
authors.affiliation: ∥US Army ERDC, 3909 Halls Ferry Road, Vicksburg, Mississippi 39180, United States.
authors.forename: Frances C
authors.initials: FC
authors.lastname: Hill
authors.affiliation: ⊥Interdisciplinary Center for Nanotoxicity, Department of Civil and Environmental Engineering, Jackson State University, 1400 J. R. Lynch Street, Jackson, Mississippi 39217, United States.
authors.forename: Danuta
authors.initials: D
authors.lastname: Leszczynska
authors.affiliation: †Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, Jackson, Mississippi 39217, United States.
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski