[Ca(BH4)2] n clusters as hydrogen storage material: A DFT study

Calcium Borohydride Ca(BH4)2: Fundamentals, Prediction and Probing for High-Capacity Energy Storage Applications, Organic Synthesis and Catalysis

“…A pressure investigation performed on a mixture αand β-Ca(BH 4 ) 2 led George et al to identify a novel phase in which the βphase transforms when reaching 10.2 Gpa, but no α-to-β transition was observed around 5.3 Gpa, as theoretically predicted [106]. Other DFT computations were run on [Ca(BH 4 ) 2 ] n=1-4 clusters and found the smallest dissociation energy to belong to the tetramer [Ca(BH 4 ) 2 ] 4 , indicative of it being the better hydrogen storage candidate among the investigated clusters [70].…”

Ti(III)-Catalyzed Anti-Markovnikov Reduction of Epoxides with Borohydride

“…Upon treating 1a with 20 mol % Cp 2 TiCl (freshly prepared from the reduction of Cp 2 Ti­(IV)­Cl 2 with Mn or Zn) in dioxane, adding 50 mol % Li­[BH 4 ] at 50 °C, and stirring for 18 h, all of the 1a was consumed; the anticipated product 2a was obtained in 77% yield (Table , entry 1). − (When the deep green Cp 2 TiCl solution was added to the epoxide, its color instantly changed to red; the same color change has been reported by Rajanbabu, but it seems unlikely that the red color is A , as epoxide opening is usually the rate-determining step in these reactions …”