STUDY OF ATOMIC CHARGE VALUES AND SELECTED ENERGETIC PARAMETERS OF 1-(P-TOLYLAZO)NAPHTHOL-2 USING HYPERCHEM SOFTWARE AND COMPARISON WITH CHEMOFFICE RESULTS

doi:10.56292/SJFSU/vol31_iss4/a%p

Mualliflar

O‘zbekiston milliy universiteti

https://orcid.org/0009-0007-7781-2962
O'zbekiston milliy universiteti

https://orcid.org/0009-0004-2297-8154
O‘zbekiston milliy universiteti

https://orcid.org/0009-0004-2297-8154
O‘zbekiston milliy universiteti

DOI:

https://doi.org/10.56292/SJFSU/vol31_iss4/a%25p

Kalit so‘zlar:

1-(p-toluylazo)naphthol-2, Hyperchem program, charge distribution, heat of formation, IR, UV.

Annotatsiya

In this study, the results of the study of the empirical heat of formation, semiempirical heat of formation, bond lengths, atomic charge values, IR spectra, HOMO-LUMO (2D and 3D states), and UV spectra of 1-(p-toluylazo)naphthol-2 in the Hyperchem program were presented. The theoretical data obtained in ChemOffice, Hyperchem, were compared with the results obtained in real (applied research).

Mualliflar haqida

, O‘zbekiston milliy universiteti

O‘zbekiston milliy universiteti talabasi
, O'zbekiston milliy universiteti

O'zbekiston milliy universiteti tayanch doktoranti
, O‘zbekiston milliy universiteti

O‘zbekiston milliy universiteti k.f.d, prof.
, O‘zbekiston milliy universiteti

O‘zbekiston milliy universiteti talabasi

Adabiyotlar

SSwati G. et al. Synthesis, characterization and antimicrobial screening of some azo compounds //Int. J. Appl. Biol. Pharm. Tech. – 2011. – Т. 2. – №. 2. – С. 332-38.

Kalaycı T. et al. Quantum chemical calculations of m-toluidine and investigation of its adsorption on eggshells //Erzincan University Journal of Science and Technology. – 2023. – Т. 16. – №. 1. – С. 169-183.

Lukeš V., Hartmann H. On the NH and CH acidities of toluidine isomers: theoretical description and practical consequences for the synthesis of certain aniline dyes //Coloration Technology. – 2021. – Т. 137. – №. 4. – С. 389-398.

Lukeša V., Hartmannb H. Theoretical study of NH and CH acidities of toluidine isomers–dependence on their oxidation states. – 2020.

Badeji A. A. et al. Quantum chemical investigation of the degradation of acid orange 7 by different oxidants //Discover Chemistry. – 2024. – Т. 1. – №. 1. – С. 55.