ABSTRACT B3LYP/6-311++G(d,p) calculations were used in order to model the geometries of the C2H6N+···nBeH2 bimolecular (n = 1) and C2H6N+···nMgH2 trimolecular (n = 2) dihydrogen-bonded complexes. Our theoretical proposal is to demonstrate that the C2H6N+ cationic ring can be useful to interact with one and two earth alkaline compounds such as BeH2 and MgH2. Being by analysis of structural parameters and measurement of the dihydrogen bond energy strengths, we would like to mention that although the protonated nitrogen is highly positive, it is by the hydrogen atoms that BeH2 and MgH2 interact and therefore the dihydrogen-bonded complexes are formed, being then bimolecular (n = 1) or trimolecular (n = 2) ones. Moreover, the interpretation of the infrared spectrum indicates the existence of red-shifts and blue-shifts related to NH bonds of the C2H6N+ cationic rings. These two chemical shift types also have been verified on BeH2 and MgH2, what lead us to observe that red-shifts and blue-shifts arise in different chemical regions, the first related to the formation of the (H···H) dihydrogen-bonds, while the second is associated to peripherical centers, such as NH, BeH and Mg bond not directly involved with the intermolecular charge transfer.
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