DFT study of N′-acetyl formohydrazide isomers

DFT calculations have been applied to find the optimized structures of N′-acetyl formohydrazide isomers (18 isomers) using B3LYP/6-311++G∗∗ and B3LYP/AUG-CC-PVTZ levels of theory. From outputs of these calculations, important molecular parameters, IR frequencies, and energetic results were extracted. The relative stabilities of isomers in the gas phase are found to be as 1, 2E, 2Z, 4Z, 4E, 6EE, 5, 6EZ, 6ZZ, 6ZE, 3E, 7E, 9E, 3Z, 7Z, 9Z, 8E, and 8Z. Moreover, the relative stabilities have been calculated in different solvents (acetone, chloroform, cyclohexane, and DMSO) at B3LYP/AUG-CC-PVTZ level of theory. The relative stabilities in solvents are similar to those in the gas phase except in 6EZ and 9E because these isomers have, respectively, the minimum and maximum average ΔG solvations among all isomers.