Unraveling the nature of hydrogen bonds of “proton sponges” based on car-parrinello and metadynamics approaches

HIGHLIGHTS

SUMMARY

The presence of intramolecular hydrogen_bond results very often in the quasi-ring formation, which stabilizes the spatial structure of compounds. It can be said that the role of intramolecular hydrogen_bonding is very significant. The DMAN molecule contains two NMe2 groups in close proximity, so the attachment of the proton leads to the formation of a short intramolecular N-H· · · N hydrogen_bond. Following this line of thinking, the work focused on the theoretical investigation of intramolecular (N-H· · · N) hydrogen_bonds in the gas and crystalline phases. The particular feature of this work is a comparison . . .

 



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