Hydrogen Bonding, Electron Transfer and Orbital Interactions between RDX and Al3O3-: Forces governing the initial encounter
FATMA AHU AKIN
Abstract:As the first step in energy transfer from oxide passivated metal nanoparticles/surface defects to an energetic molecule for the controlled dissociation of the latter, the nature of the weak interactions between RDX and Al3O3- isomers are studied as a model system by DFT method with PBE0 functional and different basis sets (TZVP, Def2-TZVPP, TZ2P). Different electron density (NCI, IGMH, QTAIM, IQA, EDA-NOCV) and charge analysis methods (Hirshfeld, Mulliken, Hirshfeld-I, NPA) reveal that partial charge-transfer … Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.