DFT STUDY OF VANADYL ACETYLACETONATE COMPLEXES WITH BENZIMIDAZOLE DERIVATIVES AND 2-MERCAPTOBENZOTHIAZOLE

Authors

• Xolida JABBOROVA, Uzbekistan-Japan Innovation Centre of Youth, Tashkent, UzbekistanFollow
• Shahlo Sh. DAMINOVA, National University of Uzbekistan, Tashkent, Uzbekistan; Uzbekistan-Japan Innovation Centre of Youth, Tashkent, UzbekistanFollow

Abstract

The geometric and electronic structures of the mixed-ligand complexes [VO(AcAc)₂MBT], [VO(AcAc)₂AFBI] and [VO(AcAc)₂FBI] (MBT is 2-mercaptobenzothiazole, AFBI is 2-aminophenyl-1H-benzimidazole, FBI is 2-phenylmethyl-1H-benzimidazole) were studied by density functional theory ((U)B3LYP/6-311G(d,p)/LanL2DZ, Gaussian 09W). The MBT molecule was found to be planar, whereas in AFBI and FBI the NH group is coplanar with the imidazole ring. Analysis of effective atomic charges and molecular electrostatic potential maps shows that the pyridine-type nitrogen atoms of the imidazole and thiazole rings (q = −0.355 to −0.301 e) are the most probable coordination sites for the vanadyl ion. The HOMO–LUMO energy gap of the complexes increases in the order [VO(AcAc)₂AFBI] (4.32 eV) < [VO(AcAc)₂MBT] (4.37 eV) < [VO(AcAc)₂FBI] (4.46 eV), indicating an increase in kinetic stability and a decrease in reactivity along this series.

Recommended Citation

JABBOROVA, Xolida and DAMINOVA, Shahlo Sh. () "DFT STUDY OF VANADYL ACETYLACETONATE COMPLEXES WITH BENZIMIDAZOLE DERIVATIVES AND 2-MERCAPTOBENZOTHIAZOLE," CHEMISTRY AND CHEMICAL ENGINEERING: Vol. 2026: No. 3, Article 9.
DOI: https://doi.org/10.70189/1992-9498.1751
Available at: https://cce.researchcommons.org/journal/vol2026/iss3/9