Masulovic, Aleksandra D. published the artcileCharge assisted assembly of zwitterionic pyridone hydrates, Product Details of C2H4ClNO, the publication is Journal of Molecular Structure (2021), 130419, database is CAplus.
Two pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium moiety (2) I and II, have been synthesized and their crystal structures have been determined The compounds crystalize in hydrated zwitterionic forms with either two (1·2H2O) or four (2·4H2O) water mols. The zwitterionic networks contain different types of water clusters, generated into channels, incorporating them into the network by sandwiching. The type of channel depends on the crystal lattice and the nature of non-covalent interactions established between zwitterions as well as the number of water mols. incorporated into the architecture. 1 affords tubes filled in with water channels formed by water tetramers, contrary to 2, which affords a layered network altering the zwitterionic layer and the layer formed by water tetramers and hexamers. A detailed study of intermol. interactions of both crystal structures and a quantification of interaction energies has been performed using PIXEL lattice energy calculations, giving an insight to a quant. evaluation of interactions through Coulombic, disperse, repulsion and polarization energies. The strongest pairwise, in both structures, is found to be a dipole-dipole interaction between oppositely charged heterocyclic rings. The differences in the crystal packings of these hydrates have been elucidated by the fingerplot anal. The comparative studies between exptl. and calculated (DFT) data of mols. 1·H2O and 2·4H2O for systems of different complexity are performed. Furthermore, correlations of exptl. and calculated bond lengths and the simulation of compound solvation with the CPCM model are done.
Journal of Molecular Structure published new progress about 79-07-2. 79-07-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Aliphatic hydrocarbon chain,Amide,Inhibitor, name is 2-Chloroacetamide, and the molecular formula is C2H4ClNO, Product Details of C2H4ClNO.
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