Theoretical investigations on the nitro-explosive sensing process of a MOF sensor: Roles of hydrogen bond and π-π stacking

Abstract

Hydrogen bond and π-π stacking are fundamental weak interactions which play unknown roles during the luminescent sensing processes of MOF sensors. Roles of them are uncovered by studying the nitro-explosive detecting mechanism of a typical MOF-based sensor. Photo-induced electron transfer from the MOF sensor to nitrobenzene is proved to induce the experimentally observed luminescence quenching. Hydrogen bond and π-π stacking between the analyte and sensor are proved to induce large orbital overlaps which facilitate the electron transfer process. Two pathways for the electron transfer process are put forward during which hydrogen bond and π-π stacking play key roles.