Abstract
An efficient method for the synthesis of potentially biologically [2H]-pyrido [1,2-b]1,2,4-triazines derivatives is described via reaction of 1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile derivatives with oxalyl chloride in DMF in the presence of pyridine as a base. The intramolecular hydrogen bonding (IMHB) interactions have been investigated at M06-2X/6-311++G(d,p) level of theory. The eight compounds (5a-h) characterized by geometries and energies. The Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were performed to explore the nature of the hydrogen-bonding interactions in these compounds. The IMHB formed between the CO and NH groups. The theoretical calculations showed that the IMHB strength increases in the presence of electron-donor substituents. An opposite behavior was observed for electron-acceptor substituents.
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