Experimental observation and theoretical investigation on a novel Cd(II) complex with π-hole interaction involving nitro groups

Abstract

[eng] Some of our group recently demonstrated combining theory and a statistical survey of the Cambridge Structural Database (CSD) that the interaction between the π-holes of nitro groups and electronrich atoms is somewhat directional (Chem. Commun., 2015, 51, 1491-1493). In this communication, we present a joint experimental and theoretical study on a novel cadmiumIJII) complex, ijCdIJC7H3N2O6)2IJC12H8N2)2]·H2O·DMF (1) [where C7H4N2O6 = 3,5-dinitrobenzoic acid and C12H8N2 = 1,10-phenanthroline] to unravel the important role of this π-hole interaction.