title: Complex beryllium amidoboranes: Structures, stability, and evaluation of their potential as hydrogen storage materials.
abstract: Complex beryllium amidoboranes Mx[Be(NH2BH3)x+2] (M = Li-Cs, x = 1,2) have been computationally studied at M06-2X/def2-TZVPPD//B3LYP/def2-TZVPPD level of theory. Compounds are predicted to be stable at room temperature but release H2on heating. Agostic Be…HB bonds play an important role in stabilization of oligomeric beryllium imidoboranes. Polymeric imidoborane, hydrogen, and ammonia are expected as major thermal decomposition products of complex beryllium amidoboranes. Ammonia evolution is predicted to proceed at slightly higher temperatures than hydrogen evolution. Based on thermodynamic analysis, Li[Be(NH2BH3)3] and Li2[Be(NH2BH3)4] are the most perspective synthetic targets. Synthetic approaches to these potentially efficient hydrogen storage materials have been proposed. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Department of Inorganic Chemistry, Institute of Chemistry, Saint-Petersburg State University, Universitetskaya nab. 7/9, St. Petersburg, Russian Federation, 199034.
authors.forename: Elena I
authors.initials: EI
authors.lastname: Davydova
authors.affiliation: Department of Inorganic Chemistry, Institute of Chemistry, Saint-Petersburg State University, Universitetskaya nab. 7/9, St. Petersburg, Russian Federation, 199034.
authors.forename: Anna S
authors.initials: AS
authors.lastname: Lisovenko
authors.affiliation: Department of Inorganic Chemistry, Institute of Chemistry, Saint-Petersburg State University, Universitetskaya nab. 7/9, St. Petersburg, Russian Federation, 199034.
authors.forename: Alexey Y
authors.initials: AY
authors.lastname: Timoshkin
keywords: DFT; beryllium; complexes; metal amidoboranes; stability; structures