Supramolecular assembly of the potassium piperidine-4-carbodithioate dehydrate by using X-ray diffraction and DFT calculations

• One organic–metallic salt have been prepared and characterized, NMR, IR, elementary analysis.
• A 3D structure was produced by XRD and analyzed by Hirshfeld surface.
• The hydrogen bond S⋯H–O have been discussed.
• The coordination of potassium atom forms a supramolecular structure.
• The theoretical analysis was made through DFT method.

This work presents the synthesis, crystallization and characterization of the potassium piperidine-4-carbodithioate dehydrate (KPip), which is a dithiocarbamate-salt formed by short contacts between atoms of sulfur, potassium and oxygen. The conformational analysis was determined using X-ray diffraction (XRD) and Density Functional Theory calculations (DFT). The DFT calculations were performed to obtain the molecular electrostatic potential map and the Mullikan charges. The molecular electrostatic potential maps performed predicted two regions with different Mullikan distribution. These weak intermolecular interactions formed not linked layers spaced around 3.5 Å and smaller than the sum of their van der Waals radii with supramolecular 2D chains conformation, which allows the plans sliding. The molecular Hirshfeld surface analysis shown that most of the interactions correspond to hydrogen bonds. From this fingerprints study it was possible to show that more important than the alkali metals interactions are the sulfur interactions, which is markedly hydrophilic in these cases.

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