Supramolecular architecture, Hirshfeld surface analysis and third-order nonlinear optical properties of crown ether with 5-nitroisophthalic acid monomethyl ester and trimesic acid

Abstract

Two host-guest supramolecular complexes such as (18-crown-6)-2(5-nitroisophthalic acid monomethyl ester).2(H2O) (I) and (15-crown-6)-2(trimesic acid).2(H2O) (II), have been synthesized from ethanol-water (2:3, v/v) mixed solvent system. Crystal structures elucidated by single-crystal X-ray diffraction reveal that both belong to the triclinic system with centrosymmetric space group Pī. Inter- and intramolecular hydrogen bonding interactions and weak van der Walls forces construct the supramolecular architecture. Fingerprint plots of Hirshfeld surfaces were used to locate and analyse the percentage of hydrogen bonding interactions. The band gap energy was determined by the application of the Kubelka–Munk algorithm. The third-order nonlinear optical susceptibility (χ(3)) of the cocrystals are, 4.19 × 10−6 and 4.45 × 10−6 esu for (I) and (II) respectively.