Experimental and Computational Study of the Formation Mechanism of the Diammoniate of Diborane: The Role of Dihydrogen Bonds Xuenian Chen Xiaoguang Bao Ji-Cheng Zhao Sheldon G. Shore 10.1021/ja203648w.s001 https://acs.figshare.com/articles/journal_contribution/Experimental_and_Computational_Study_of_the_Formation_Mechanism_of_the_Diammoniate_of_Diborane_The_Role_of_Dihydrogen_Bonds/2614495 The mechanism of formation of ammonia borane (NH<sub>3</sub>BH<sub>3</sub>, AB) and the diammoniate of diborane ([H<sub>2</sub>B(NH<sub>3</sub>)<sub>2</sub>][BH<sub>4</sub>], DADB) in the reaction between NH<sub>3</sub> and THF·BH<sub>3</sub> was explored experimentally and computationally. Ammonia diborane (NH<sub>3</sub>BH<sub>2</sub>(μ-H)BH<sub>3</sub>, AaDB), a long-sought intermediate proposed for the formation of DADB, was directly observed in the reaction using <sup>11</sup>B NMR spectroscopy. The results indicate that dihydrogen bonds between the initially formed AB and AaDB accelerate the formation of DADB in competition with the formation of AB. 2011-09-14 00:00:00 Computational Study ammonia borane Dihydrogen BondsThe mechanism formation 2B THF dihydrogen bonds AaDB Formation Mechanism NH 3 Ammonia diborane 11 B NMR spectroscopy NH 3BH AB DADB