Noncovalent n → π*, C–H⋯π, and C–H⋯O interaction mediated supramolecular assembly in a Re(CO)₃(trifluoroacetate) complex bearing a bulky tetraazaphenanthrene ligand: a combined CSD study and theoretical calculations

Abstract

The complex [Re(CO)3(Ph4TAP)(OCOCF3)] where Ph4TAP is 2,3,6,7-tetraphenyl-1,4,5,8-tetraazaphenanthrene was synthesized, characterized and fully studied by computational approaches. The structural aspects of the complex were compared with similar structures YIBRIL and PODWIR...

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+

“…The experimental studies, electronic properties, and QTAIM-RDG analyses have clearly demonstrated that the NC compound is very suitable to capture the Pb 2+ cation. Therefore, to confirm this finding and to demonstrate that the NC is very selective to Pb 2+ via hydrogen bonding interactions, we have focused on the Independent Gradient Model (IGM) and the extremely localized molecular orbitals (ELMO) analyses [ [53] , [54] , [55] ]. The IGM theory is based on the δg intra/inters parameters, which are the key functions of this theory.…”