Preparation, Crystal Structure, Supramolecular Assembly, and DFT Studies of Two Organic Salts Bearing Pyridine and Pyrimidine.

(i) Cl-atoms of the DCNO compound bear negligible negative charge, −0.004e, and thus would weakly participate in noncovalent intermolecular interactions. (ii) On the contrary, the oxygen atoms of the carboxyl and carbonyl groups of the DCNO anion moiety have quite significant negative charges, ca. −0.72 to −0.8e; therefore, they can participate effectively in both intramolecular and intermolecular H-bonding and electrostatic noncovalent interactions.

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