Hydrogen storage in ammonia triborane: Properties and behavior of the chemical bonds

Abstract: We show in this paper by using quantum chemical methods how added hydrogen to cyclic triborane forms a 3c–2e bond to two boron atoms. Attached ammonia renders the storaged hydrogen more easily detached. The optimization of the structures were carried out at the MP2/6-311++G∗∗ level of theory and the bonding properties were then analyzed by topological methods applied to charge density as well as by the methods based upon natural bonding orbital theory. [Copyright &y& Elsevier]