In silico exploration of O-H…X2+ (X = Cu, Ag, Hg) interaction, targeted adsorption zone, charge density iso-surface, O-H proton analysis and topographic parameters theory for calix[6]arene and calix[8]arene as model

In this work, the best adsorption targeted zones of metal cations Ag2+, Cu2+ and Hg2+ at surfaces or inside, outside cavity calix[6] (CX[6]), calix[8]arene (CX[8]), NUBMOM (NUB-.) LAYKUR (LAY-.) have been discussed. For X2+=Ag, Cu Hg adsorbed onto surface CX[6,8], NUB-., LAY-. morphologies these complexes explained, specific chosen structure has interfacial chemical properties to facilitate stabilization cation in each zone. The stability mechanisms investigated for systems understand role cooperativity O…H (forming a donor-acceptor couple) bonding interactions good selectivity host-guest acetonitrile solvent medium gas phase. purpose, all host-guests structures were by IR spectroscopy O-H proton approach. UV–visible absorption total DOS Orbital showed that molecules possess maximum band range between 0.5 3.5 eV assigned ?–?* n-?* transitions, minimum is characterized CX[6,8]-Cu2+, NUB-.Cu2+ LAY-.Cu2+, while highest specified complexation with Ag2+. Hirshfeld molecular electrostatic potential topography demonstrated selected zone most stable configurations. nature type interaction formed area NUB-. typically studied Atom Molecules (AIM) approach via non-covalent (NCI) analyses. According theoretical calculations, Cu2+, Ag2+ complexed CX[6] CX[8]-arenes endo exo-type form. complexes, it observed Cu2+and enter lower rim space where calixarene hydroxyl groups are located form complex square planer geometry, as expected. This situation shows copper planarly core. These results show agreement experimental ones. addition, our simulations point out arene “pinched” conformation, corresponding state.