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Crystals 2016, 6(3), 28;

Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)2BH3 and KN(CH3)2BH3

Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, Cracow 30-060, Poland
Author to whom correspondence should be addressed.
Academic Editor: Sławomir J. Grabowski
Received: 29 January 2016 / Revised: 4 March 2016 / Accepted: 14 March 2016 / Published: 18 March 2016
(This article belongs to the Special Issue Analysis of Hydrogen Bonds in Crystals)
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In the present work, an in-depth, qualitative and quantitative description of non-covalent interactions in the hydrogen storage materials LiN(CH3)2BH3 and KN(CH3)2BH3 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(CH3)2BH3 the intramolecular charge transfer appeared (B–H→Li) 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(CH3)2BH3 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(CH3)2BH3 compared with LiN(CH3)2BH3. View Full-Text
Keywords: hydrogen storage materials; non-covalent interactions; dihydrogen bonds; charge and energy decomposition ETS-NOCV hydrogen storage materials; non-covalent interactions; dihydrogen bonds; charge and energy decomposition ETS-NOCV

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Sagan, F.; Filas, R.; Mitoraj, M.P. Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)2BH3 and KN(CH3)2BH3. Crystals 2016, 6, 28.

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