Dft study of 1-VINYL- and 1-(1,2-DICHLOROETHYL)CYANURIC acid derivatives

Anvar ZIYADULLAEV, Norniso DAVRONOVA, A. G. Eshimbetov, Sherbek JURAQULOV

Kimyo va kimyo texnologiyasi · 2024-yil

Annotatsiya

Based on the industrial interest in cyanuric acid derivatives, the aim of the study is to perform a theoretical analysis of cyanuric acid trivinyl esters (2a-4a) and trivinyl cyanurate (2b-4b) using the DFT/defs-TZVP method. The frontier MO analysis, electrostatic potential and analysis of non-covalent interactions in these molecules have been used for consideration of electronic structures of all the compounds. The replacement of H atoms on hydroxyl and imino-groups by a vinyl group of cyanuric acid or its tri-keto form leads to a decrease the n-type MO (subsequently increasing π-type MO) of the starting compounds and the HOMO becomes a π-type MO. However, the introducing of a dichloroethyl group to NH group of the tri-keto form led to enhancing of contribution of unbound electron pairs of chlorine atoms in the HOMO, and the HOMO becomes an n-type MO. The results of the ESP analysis showed the formation of positive π-hole potentials in the case of tri-keto derivatives. The presence of strong attractive and repulsive forces and also weak interactions in the case of tri-vinyl and tri-1,2-dichloroethyl derivatives of tri-keto form have been shown by NCI and RDG plots of investigated compounds. The presence of strong attractive and repulsive forces and also weak interactions in the case of tri-vinyl and tri-1,2-dichloroethyl derivatives of tri-keto form have been shown by NCI and RDG plots of investigated compounds.

Maqola ma’lumotlari
MualliflarAnvar ZIYADULLAEV, Norniso DAVRONOVA, A. G. Eshimbetov, Sherbek JURAQULOV
JurnalKimyo va kimyo texnologiyasi
NashriyotТошкент кимё-технология институти
ISSN1992-9498, 2181-1121
Nashr sanasi2024-04-13
Jild2023
Son3
TilIngliz
Ilmiy sohaKimyo
DOI10.70189/1992-9498.1612
Indeksga qo‘shilgan2026-09-02

DOI: 10.70189/1992-9498.1612 · Maqolaning asl sahifasi · PDF

Ilmiy soha

Kimyo

Iqtibos keltirish

APAAnvar ZIYADULLAEV, Norniso DAVRONOVA, A. G. Eshimbetov, & Sherbek JURAQULOV (2024). DFT STUDY OF 1-VINYL- AND 1-(1,2-DICHLOROETHYL)CYANURIC ACID DERIVATIVES. Kimyo va kimyo texnologiyasi, 2023(3). https://doi.org/10.70189/1992-9498.1612
GOST (OAK)Anvar ZIYADULLAEV va b. DFT STUDY OF 1-VINYL- AND 1-(1,2-DICHLOROETHYL)CYANURIC ACID DERIVATIVES // Kimyo va kimyo texnologiyasi. – 2024. – T. 2023, № 3. – DOI: 10.70189/1992-9498.1612.
MLAAnvar ZIYADULLAEV, Norniso DAVRONOVA, A. G. Eshimbetov, and Sherbek JURAQULOV. “DFT STUDY OF 1-VINYL- AND 1-(1,2-DICHLOROETHYL)CYANURIC ACID DERIVATIVES.” Kimyo va kimyo texnologiyasi, 2023(3), 2024. https://doi.org/10.70189/1992-9498.1612
ChicagoAnvar ZIYADULLAEV, Norniso DAVRONOVA, A. G. Eshimbetov, and Sherbek JURAQULOV. “DFT STUDY OF 1-VINYL- AND 1-(1,2-DICHLOROETHYL)CYANURIC ACID DERIVATIVES.” Kimyo va kimyo texnologiyasi, 2023(3) (2024). https://doi.org/10.70189/1992-9498.1612
HarvardAnvar ZIYADULLAEV, Norniso DAVRONOVA, A. G. Eshimbetov, and Sherbek JURAQULOV (2024) ‘DFT STUDY OF 1-VINYL- AND 1-(1,2-DICHLOROETHYL)CYANURIC ACID DERIVATIVES’, Kimyo va kimyo texnologiyasi, 2023(3). https://doi.org/10.70189/1992-9498.1612
BibTeX
@article{anvarziyadullaev2024,
  title = {DFT STUDY OF 1-VINYL- AND 1-(1,2-DICHLOROETHYL)CYANURIC ACID DERIVATIVES},
  author = {Anvar ZIYADULLAEV and Norniso DAVRONOVA and A. G. Eshimbetov and Sherbek JURAQULOV},
  journal = {Kimyo va kimyo texnologiyasi},
  year = {2024},
  volume = {2023},
  number = {3},
  doi = {10.70189/1992-9498.1612},
  url = {https://doi.org/10.70189/1992-9498.1612}
}

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