LAUSR

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 result confirms molecular electrostatic potential maps and low HOMOSWBNNT–LUMOEE-HPDFMB gap. These interactions as weak forces can cause a physical adsorption and encapsulation of EE-HPDFMB with medicinal properties in the SWBNNT. More negative values (− 25.7 and − 47.2 kJ mol−1) of adsorption energy including zero point energy and basis set superposition error corrections (De0\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$D_{\text{e}}^{0}$$\end{document}) in the inside complexes show better adsorption strength, stable configuration and small red shift than outside. This issue mainly results from existence of the several π–π and CH–π stacking interactions in the inside complexes. More importantly, obtained electron density ρ(r) and Laplacian ∇2ρ(r) from QTAIM analysis reveal that the π–π stacking in the inside is stronger than outside complex. Low second-order stabilization energies in the in/outside complexes are confirmation for these non-covalent interactions in electron view point.