Binding of nitrophenol isomers to calix[n]arene (n = 4, 6) hosts

► Host-guest interactions between CX[n] and NP isomers are analyzed. ► NP isomer interacts laterally with CX[4] while CX[6] favors its encapsulation. ► Calculated interaction energies with hosts follow the order: p-NP > m-NP > o-NP. ► NP isomers exhibit distinct 1H NMR patterns in their inclusion complexes with CX[6].