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R o le o f N H3 in the De hy dro g ena tio n of C a lcium A m idobo r ane Am m o nia te a nd M ag ne sium A mido bo ra ne Am m o nia te: A Fir st-P rinc iples Study . — D FT ca lcu la -tio n s o n s olid Ca (N H2B H3)2·2 N H3 a nd Mg (N H2B H3)2·N H3 a re u se d to c ha ra cte riz e th e r ole of N H3 in im pr ov in g th e de h yd ro g e na tio n p ro p ertie s o f m eta l a m id ob o ra ne m on o -a m mo n ia tes c om p a red to th os e o f Ca (NH 2BH 3)2 an d M g(N H 2BH 3)2. N H3 m o lec u les a re c ru cia l as bo th ac tiv ato r fo r th e b re ak -u p o f B— H b o nd s a n d s u pp lie r of pro tic H fo r e sta b lish m en t of dih y d ro ge n bo n d ing , w hic h c o u ld fa c ilitate the d eh y dr og e na tio n o f C a(N H 2BH 3)2·2 NH 3 o r Mg (N H2BH 3) 2·NH 3 oc c urr ing a t lo w er te mp e ra tur es c o mp a red to th o se o f C a(N H2B H3) 2 an d Mg (NH 2BH 3)2. — (L I, W.; W U, G.; CH UA , Y.; FENG, Y. P .; CHE N* , P.; In o rg . C h em . 51 (2 0 1 2) 1 , 7 6 -87 , h ttp ://d x.d o i.or g/1 0 .1 02 1 /ic2 0 0 99 0 m ; D a lian In st. Ch e m. Ph y s., Ch in . A ca d . Sci. , D alia n 11 6 0 23 , Peo p . Re p . C hin a ; En g.) — W. Pe w es torf

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