DFT STUDY OF QUANTUM CHEMICAL PARAMETERS OF 4-AMINO-2-MERCAPTOBENZIMIDAZOLE AND THEIR TAUTOMERIC FORMS

Authors

Dilnoza RAHMONOVA, National University of Uzbekistan, Tashkent, UzbekistanFollow
Alisher ESHIMBETOV, Institute of Bioorganic Chemistry, Tashkent, UzbekistanFollow
Lobar GAPUROVA, National University of Uzbekistan, Tashkent, UzbekistanFollow
Zuhra Ch. KADIROVA, Tashkent Institute of Chemical Technology, Tashkent, UzbekistanFollow
Shakhnoza KADIROVA, National University of Uzbekistan, Tashkent, UzbekistanFollow

Abstract

Coordination competing donor centers, electronic and geometric structures of the 4-amino-2-mercaptobenzimidazole ligand molecule were studied using quantum chemical calculation by the DFT / 6-31G method (d, p). It was shown that during the formation of the metal complex, the ligand is coordinated through the localized nitrogen atom of the imidazole ring. In this study, the total energies (Etot) of 4-amino-2-mercaptobenzimidazole (1) and its tautomeric forms (2 and 3) were calculated. And also, the energies of boundary molecular orbitals, the energy gap between boundary MOs (ΔE) and the distribution of the total charge on atoms and boundary orbitals were determined. In addition, the dissociation energies of X-H bonds and the enthalpy of deprotonization of N-H/S-H bonds were determined.

Recommended Citation

RAHMONOVA, Dilnoza; ESHIMBETOV, Alisher; GAPUROVA, Lobar; KADIROVA, Zuhra Ch.; and KADIROVA, Shakhnoza (2024) "DFT STUDY OF QUANTUM CHEMICAL PARAMETERS OF 4-AMINO-2-MERCAPTOBENZIMIDAZOLE AND THEIR TAUTOMERIC FORMS," CHEMISTRY AND CHEMICAL ENGINEERING: Vol. 2023: No. 4, Article 7.
DOI: https://doi.org/10.34920/cce202347
Available at: https://cce.researchcommons.org/journal/vol2023/iss4/7