Abstract

Meisam Shabanian¹*, Hassan Moghanian², Mohsen Hajibeygi³ and Azin Mohamadi¹

Computational calculations at B3LYP/6-311++G(d,p) level were employed in the study of the predominant tautomeric forms of OH and NH 3-Hydroxy-1,2,4-Oxadiazole derivatives (5- NO2 , 5-CF3 , 5-F, 5-H, 5-CH3 , 5-OH, 5-NH2 ) in the gas phase and solution using PCM model. Then important molecular parameters, IR frequencies, NBO and dipole moment results in the gas phase and solvents were extracted. In the gas phase the stability of the tautomers relate to the nature of substituents. In the solution and with increase of polarity; NH isomers were more stable.

DFT study; 3-Hydroxy-1,2,4-Oxadiazole; Tautomerism; NBO analysis

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