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Dft Study Of Quantum Chemical Parameters Of 4-Amino-2-Mercaptobenzimidazole And Their Tautomeric Forms, Dilnoza Rahmonova, Alisher Eshimbetov, Lobar Gapurova, Zuhra Ch. Kadirova, Shakhnoza Kadirova

CHEMISTRY AND CHEMICAL ENGINEERING

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 …