Abstract:In the present work, an in-depth, qualitative and quantitative description of non-covalent interactions in the hydrogen storage materials LiN(CH 3 ) 2 BH 3 and KN(CH 3 ) 2 BH 3 was performed by means of the charge and energy decomposition method (ETS-NOCV) as well as the Interacting Quantum Atoms (IQA) approach. It was determined that both crystals are stabilized by electrostatically dominated intra-and intermolecular M¨¨¨H-B interactions (M = Li, K). For LiN(CH 3 ) 2 BH 3 the intramolecular charge transfer appeared (B-HÑLi) to be more pronounced compared with the corresponding intermolecular contribution. We clarified for the first time, based on the ETS-NOCV and IQA methods, that homopolar BH¨¨¨HB interactions in LiN(CH 3 ) 2 BH 3 can be considered as destabilizing (due to the dominance of repulsion caused by negatively charged borane units), despite the fact that some charge delocalization within BH¨¨¨HB contacts is enforced (which explains H¨¨¨H bond critical points found from the QTAIM method). Interestingly, quite similar (to BH¨¨¨HB) intermolecular homopolar dihydrogen bonds CH¨¨¨HC appared to significantly stabilize both crystals-the ETS-NOCV scheme allowed us to conclude that CH¨¨¨HC interactions are dispersion dominated, however, the electrostatic and σ/σ*(C-H) charge transfer contributions are also important. These interactions appeared to be more pronounced in KN(CH 3 ) 2 BH 3 compared with LiN(CH 3 ) 2 BH 3 .
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