Charge assisted assembly of zwitterionic pyridone hydrates

Two pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium (2), have been synthesized and their crystal structures determined. The compounds crystalize in hydrated zwitterionic forms with either two (1·2H2O) four (2·4H2O) water molecules. networks contain different types of clusters, generated into channels, incorporating them network by sandwiching. type channel depends on lattice nature non-covalent interactions established between zwitterions as well number molecules incorporated architecture. 1 affords tubes filled channels formed tetramers, contrary to 2, which a layered altering layer tetramers hexamers. A detailed study intermolecular both quantification interaction energies has performed using PIXEL energy calculations, giving an insight quantitative evaluation through Coulombic, disperse, repulsion polarization energies. strongest pairwise, structures, is found be dipole–dipole oppositely charged heterocyclic rings. differences packings these hydrates elucidated fingerplot analysis. comparative studies experimental calculated (DFT) data 1·H2O 2·4H2O for systems complexity are performed. Furthermore, correlations bond lengths simulation compound solvation CPCM model done.