Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 9(16), p. 4305-4312, 2014
DOI: 10.1039/c3cp55168g
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Cooperativity in beryllium bonds
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Abstract
A theoretical study of the beryllium bonded clusters of the (iminomethyl)beryllium hydride and (iminomethyl)beryllium fluoride [HC(BeX)[double bond, length as m-dash]NH, X = H, F] molecules has been carried out at the B3LYP/6-311++G(3df,2p) level of theory. Linear and cyclic clusters have been characterized up to the decamer. The geometric, energetic, electronic and NMR properties of the clusters clearly indicate positive cooperativity. The evolution of the molecular properties, as the size of the cluster increases, is similar to those reported in polymers held together by hydrogen bonds.