Multi‐decker sandwich complexes using Be₃²⁻ and Mg₃²⁻ dianions

Abstract

Global and local reactivity descriptors as well as the nucleus independent chemical shift values of different multi-decker sandwich complexes involving Be 3 2Ϫ and Mg 3 2Ϫ dianions are calculated at the B3LYP/6-311ϩG* level of theory. Important insights into their bonding, reactivity, and aromaticity are obtained through this study.

Bonding, aromaticity, and structure of trigonal dianion metal clusters

“…(b) is slightly different from that reported here (see also refs 511(a),13, and14). Table 3 reports the bond distances of different systems calculated at different levels of theory and Figure 1 depicts the optimized geometries.…”

“…Complexes of those dianion clusters with alkali metal ions have also been studied 35(a,c) Double‐decker13 and multi‐decker sandwich14 complexes using these X clusters in the same spirit as cyclopentadienyl anion rings in metallocenenes have also been studied.…”

Some novel molecular frameworks involving representative elements

“…The design of all-metal and non-metal complexes assuming a double-decker or a multi-decker form is already well known. [27][28][29][30][31] The various 2D and 3D clusters show the existence of an aromaticity/antiaromaticity criterion along the various all-metal and non-metal rings, which have been further stabilized by appropriate molecular groups above and below the plane. This study reports the design of some sandwich structures involving a trigonal [B 3 (BO) 3 ] unit to bind with an all-metal or non-metal moiety through a metallic linkage.…”

“…The theoretical design of a new molecular fragment along with an idea about its stability and reactivity does serve as a useful pathfinder for the experimental chemists to synthesize and hence utilize them to serve nature. Computational chemistry in this regard has progressed a lot and a plethora of molecular motifs has been designed, which can potentially serve as medicinal drugs, 25,26 building blocks for multi-decker bulk cluster assemblies [27][28][29][30][31] useful for various applications and hydrogen storage templates [32][33][34][35][36][37][38][39][40] required for the trapping of H 2 gas and its further use as an alternative energy and fuel source. Conceptual DFT as a useful mathematical tool has been successfully implemented in this regard to model various types of novel molecular clusters suitable for practical usage.…”

Theoretical investigation of hydrogen adsorption in all-metal aromatic clusters

“…, Mg 3 22 and their bimetallic species as well as their multi-decker sandwich complexes 36 have been investigated. Based on these studies, one can expect that the bimetallic complexes like Al 4 M 2 , Be 3 M 2 , Mg 3 M 2 etc.…”