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In-silico Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds

Pyrazolone compounds are a class of heterocyclic compounds which have their utility in pharmaceutical / medicinal fields and these compounds were of the interest for studies since past because of this quality. So many references related to the studies of different aspects of such compounds are available in literature which is related to explore their structural, medicinal, pharmaceutical and other related properties. Simulation of spectra and related studies using different softwares, methods are matter of interest of various workers. The present communication contains the studies of simulation of Infra-red (IR) spectra of some selected pyrazolone compounds based on the different quantum- chemical semi-empirical methods which include different AM1, PM3, MNDO and ZINDO methods using HYPAERCHEM 8.0 professional version. Comparison of the results obtained with the experimental spectra of the compounds is also reported. The results obtained using these different methods are in good agreement with the experimental data. So far as the comparison among the employed methods is concern, AM1 method gives comparatively reasonable good results. Geometrical parameters are also obtained after optimizations of the compounds under study which are also reported in this paper. Author has also tried to study and report parameters related to FMO approach theoretically on the basis of HOMO and LUMO energy values that are obtained using these methods. Other related parameters obtained after FMO studies are also reported.

Pyrazolones, Simulation of Spectral Studies, Semi-Empirical Methods, HOMO-LUMO

APA Style

Kishor Arora. (2023). In-silico Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds. International Journal of Computational and Theoretical Chemistry, 11(1), 1-18. https://doi.org/10.11648/j.ijctc.20231101.11

ACS Style

Kishor Arora. In-silico Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds. Int. J. Comput. Theor. Chem. 2023, 11(1), 1-18. doi: 10.11648/j.ijctc.20231101.11

AMA Style

Kishor Arora. In-silico Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds. Int J Comput Theor Chem. 2023;11(1):1-18. doi: 10.11648/j.ijctc.20231101.11

Copyright © 2023 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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