Abstract

Zabialah  Heidarnezhad^1*, Fatemeh  Heidarnezhad¹, Fatemeh  Heydari², Izatullo  Ganiev³ and  Ziyodullo  Obidov³

DOI : http://dx.doi.org/10.13005/ojc/290438

Computational calculations at mp2/cc-pvdz level were employed in the study of tautomers of maleic hydrazide (MH) in the gas phase and selected solvents such as benzene , tetrahydrofuran  ethanol, methanol, dimethyl sulfoxide and water using PCM model. All tautomers are optimized at this level. The results show that the tautomer MH2 is more stable than the other tautomers. In addition, stability of the tautomers in  different solvents shows interesting results. Variation of dipole moments and NBO charges on atoms in the solvents were studied.

Maleic hydrazide; Tautomer; PCM model; NBO Charge

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