Evaluating role of the x–π (x = π and/or CH) stacking interactions in adsorption of the (4E,4E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-Yl)methylene)benzenamine antibacterial in armchair boron nitride nanotube
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DOI: 10.1007/s11696-020-01137-x
Abstract: Non-covalent interactions have been investigated in several orientations of (4E,4E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine/armchair single-wall boron nitride nanotube [EE-HPDFMB/SWBNNT] complexes at ωB97X-D/6-31G(d) level of theory. Global reactivity indexes show electrophile and nucleophile roles of EE-HPDFMB and SWBNNT, respectively. This… read more here.
Keywords: adsorption; hydroxyphenyldiazenyl furan; furan methylene; boron nitride ... See more keywords