Dft study of quantum chemical parameters of 4-AMINO-2-MERCAPTOBENZIMIDAZOLE and their tautomeric forms

Dilnoza S. Rahmonova, A. G. Eshimbetov, Lobar Gapurova, Zuhra Ch. KADIROVA, Shakhnoza Kadirova

Kimyo va kimyo texnologiyasi · 2024-yil

Annotatsiya

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.

Maqola ma’lumotlari
MualliflarDilnoza S. Rahmonova, A. G. Eshimbetov, Lobar Gapurova, Zuhra Ch. KADIROVA, Shakhnoza Kadirova
JurnalKimyo va kimyo texnologiyasi
NashriyotТошкент кимё-технология институти
ISSN1992-9498, 2181-1121
Nashr sanasi2024-04-29
Jild2023
Son4
TilIngliz
Ilmiy sohaKimyo
DOI10.70189/1992-9498.1493
Indeksga qo‘shilgan2026-09-02

DOI: 10.70189/1992-9498.1493 · Maqolaning asl sahifasi

Ilmiy soha

Kimyo

Iqtibos keltirish

APADilnoza S. Rahmonova, A. G. Eshimbetov, Lobar Gapurova, Zuhra Ch. KADIROVA, & Shakhnoza Kadirova (2024). DFT STUDY OF QUANTUM CHEMICAL PARAMETERS OF 4-AMINO-2-MERCAPTOBENZIMIDAZOLE AND THEIR TAUTOMERIC FORMS. Kimyo va kimyo texnologiyasi, 2023(4). https://doi.org/10.70189/1992-9498.1493
GOST (OAK)Dilnoza S. Rahmonova va b. DFT STUDY OF QUANTUM CHEMICAL PARAMETERS OF 4-AMINO-2-MERCAPTOBENZIMIDAZOLE AND THEIR TAUTOMERIC FORMS // Kimyo va kimyo texnologiyasi. – 2024. – T. 2023, № 4. – DOI: 10.70189/1992-9498.1493.
MLADilnoza S. Rahmonova, A. G. Eshimbetov, Lobar Gapurova, Zuhra Ch. KADIROVA, and Shakhnoza Kadirova. “DFT STUDY OF QUANTUM CHEMICAL PARAMETERS OF 4-AMINO-2-MERCAPTOBENZIMIDAZOLE AND THEIR TAUTOMERIC FORMS.” Kimyo va kimyo texnologiyasi, 2023(4), 2024. https://doi.org/10.70189/1992-9498.1493
ChicagoDilnoza S. Rahmonova, A. G. Eshimbetov, Lobar Gapurova, Zuhra Ch. KADIROVA, and Shakhnoza Kadirova. “DFT STUDY OF QUANTUM CHEMICAL PARAMETERS OF 4-AMINO-2-MERCAPTOBENZIMIDAZOLE AND THEIR TAUTOMERIC FORMS.” Kimyo va kimyo texnologiyasi, 2023(4) (2024). https://doi.org/10.70189/1992-9498.1493
HarvardDilnoza S. Rahmonova, A. G. Eshimbetov, Lobar Gapurova, Zuhra Ch. KADIROVA, and Shakhnoza Kadirova (2024) ‘DFT STUDY OF QUANTUM CHEMICAL PARAMETERS OF 4-AMINO-2-MERCAPTOBENZIMIDAZOLE AND THEIR TAUTOMERIC FORMS’, Kimyo va kimyo texnologiyasi, 2023(4). https://doi.org/10.70189/1992-9498.1493
BibTeX
@article{dilnozasrahmonova2024,
  title = {DFT STUDY OF QUANTUM CHEMICAL PARAMETERS OF 4-AMINO-2-MERCAPTOBENZIMIDAZOLE AND THEIR TAUTOMERIC FORMS},
  author = {Dilnoza S. Rahmonova and A. G. Eshimbetov and Lobar Gapurova and Zuhra Ch. KADIROVA and Shakhnoza Kadirova},
  journal = {Kimyo va kimyo texnologiyasi},
  year = {2024},
  volume = {2023},
  number = {4},
  doi = {10.70189/1992-9498.1493},
  url = {https://doi.org/10.70189/1992-9498.1493}
}

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