Dimetallaheteroborane clusters containing group 16 elements: A combined experimental and theoretical study

Abstract

Recently we described the synthesis and structural characterization of various dimetallaherteroborane clusters, namely nido-[(Cp∗Mo₂B₄EClxH_6−x], 1–3; (1: E = S, x = 0; 2: E = Se, x = 0; 3: E = Te, x = 1). A combined theoretical and experimental study was also performed, which demonstrated that the clusters 1–3 with their open face are excellent precursors for cluster growth reaction. In this investigation process on the reactivity of dimetallaheteroboranes with metal carbonyls, in addition to [(Cp∗Mo)₂B₄H₆EFe(CO)₃] (4: E = S, 6: E = Te) reported earlier, reaction of 2 with [ Fe2(CO)9] yielded mixed-metallaselenaborane [(Cp∗Mo)₂B₄H₆SeFe(CO)₃], 5 in good yield. The quantum chemical calculation using DFT method has been carried out to probe the bonding, NMR chemical shifts and electronic properties of dimolybdaheteroborane clusters 4–6.