<i>In-silico</i> Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds

Kishor Arora

doi:doi:10.11648/j.ijctc.20231101.11

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

Kishor Arora

Published in International Journal of Computational and Theoretical Chemistry (Volume 11, Issue 1)

Received: 9 July 2023 Accepted: 7 August 2023 Published: 8 September 2023

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Abstract

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.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 11, Issue 1)
DOI	10.11648/j.ijctc.20231101.11
Page(s)	1-18
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2023. Published by Science Publishing Group

Keywords

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

References

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[2]	Micha L, “Hypersenstivity to pyrazolones”. Thorax 2000; 55; 572-574.
[3]	Halen PK, Yadav MR, Murumkar P, Giridhar R, “Prodrug designing of NSAIDs”, Mini Rev. Med. Chem.; 2009; 9; 124-139.
[4]	Agrawal R. K. and Arora K, “Synthesis and characterization of dioxouranium (VI) complexes of pyrazolone ligands” POLISHJ. CHEM. 1993; 67, 25.
[5]	Agrawal R. K. and Arora K, “Synthesis and characterization of thorium (IV) adducts of some pyrazolone ligands”, SYNTH. & REACT. IN INORG. AND MET.-ORG. CHEM.; 1993; 23, 653.
[6]	Tong A, Akama Y, Tanaka S, Reversed – phase high performance liquid chromatography of aluminium (III) and indium (III) with 1-phenyl-3- methyl-4-benzoyl-5-pyrazolone”J. Chromatogr., 1989; 478; 408-414.
[7]	Chauhan PMS, Singh S, Chatterjee RK,;”Antifilarial profile of substituted pyrazoles: a new class of antifilarial agents”, Indian J. Chem. Sect B; 1993; 32; 858-861.
[8]	Ziarati A., SafaeiGhomi A., Rohani S.,” Sonochamically synthesis of pyrazolone using reusable catalyst CuI nanoparticles that was prepared by sonication.” Ultra Sonochem, 2013; 20; 1069-1075.
[9]	Vijesh AM., Isloor AM., Prabhu V., Ahmed S., Malladi S., “Synthesis of some new pyrazolone derivatives as potent antimicrobial agents”, Eur J Med. Chem; 2010; 45; 5460-5464.
[10]	Khan R., Uddin MI, Alam MS, Hossain MM, Islam MR, “Synthesis and preliminary evaluation of brominated 5-methyl-2, 4-digydropyrazol-3-one and its derivatives as cytotoxic agents”, Bangladesh J Pharmacol, 2008; 3; 27-35.
[11]	Arora K., Spectral simulation studies of some organic compounds”, Journal of theoretical and computational sciences; 2017, 4 (2); 1000158.
[12]	Arora K. and Parmar A., Synthesis and Vibration mode study of Schiff base compounds of 4-Dimethyl aminoantipyrine”, IOSR Journal of Applied Chemistry, 2015 8 (10), 77-86.
[13]	Udhayakala P, Rajendiran TV, Seshadri S, Gunasekaran S. Quantum chemical vibrational study, molecular property and HOMO-LUMO energies of 3-bromoacetophenone for Pharmaceutical application. J. Chem. Pharm. Res. 2011; 3 (3): 610-625.
[14]	Bhat RA, Kumar D, Singh K, Srivastava A, d Shahzad Khan M, Malla MA, Ganie JA, Mir MA. Synthesis and spectral characterization of Zn (II) complex of S-benzyl-β-N-[3-(4-hydroxy-3-methoxy-phenylallylidene)] dithiocarbazate: An approach to antibacterial, thermal studies and DFT calculations. Journal of Molecular Structure. 2020 Jan 5; 1199: 1-12. doi: 10.1016/j.molstruc.2019.126877.
[15]	Singh B, Singh R, Rayees Ahmad BH, Singh V, Kumar d. crystal structure and computational study of a fluorine-containing thiosemicarbazone. Rev. Roum. Chim. 2019 Aug 1; 64 (8): 651-62. doi: 10.3224/rrch.2019.64.8.02.
[16]	Gupta PK, Kishor A. Studies on simulation of spectra of some organic compounds. Oriental Journal of Chemistry. 2019; 35 (6): 1655-68. doi: 10.13005/ojc/350606.
[17]	Gupta PK and Arora K, Comparative Studies of Infrared Spectral Simulation of Some Benzoyl Derivatives of N-Heterocyclic Compounds Using Semi-Empirical Methods. 2020, Sep 25; 32 (10), 2463-2468, doi: 10.14233/ajchem.2020.22643.
[18]	Gupta PK and Arora K. NMR Spectral Simulation Studies of Some Heterocyclic Organic Compounds. Journal of Chemistry and Chemical Sciences Dec 2019; 9 (12), 331-341.
[19]	Saluja V, Gupta PK, Arora Y, Arora K. QSAR studies of some pharmacologically important compounds for SARS CoV. International Journal of Pharma and Bio Sciences. 2020; 11 (3), 56-62. doi 10. 2020.11.3.
[20]	Gupta P., Gupta J. K., Bansal S., and Halve AK, Synthesis and In-vitro antimicrobial studies of some new pyrazolones, International Journal of Current Pharmaceutical Research; 2015, 7 (1), 25-29.
[21]	Arora K, Sharma AK., Parmar A, Comparative studies Experimental and simulated IR spectra of Some Selected Flavonoid Compounds, European Journal of Advanced Chemistry Research, 2022, 3 (3), 113, DOI https://doi.org/10.24018/ejchem.2022.3.3.113.

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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

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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

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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

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@article{10.11648/j.ijctc.20231101.11,
  author = {Kishor Arora},
  title = {In-silico Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {11},
  number = {1},
  pages = {1-18},
  doi = {10.11648/j.ijctc.20231101.11},
  url = {https://doi.org/10.11648/j.ijctc.20231101.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20231101.11},
  abstract = {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.},
 year = {2023}
}

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TY  - JOUR
T1  - In-silico Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds
AU  - Kishor Arora
Y1  - 2023/09/08
PY  - 2023
N1  - https://doi.org/10.11648/j.ijctc.20231101.11
DO  - 10.11648/j.ijctc.20231101.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 1
EP  - 18
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20231101.11
AB  - 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.
VL  - 11
IS  - 1
ER  -

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Author Information

Kishor Arora

Department of Chemistry, Government Post-Graduate College, Morena, India

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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

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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

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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

Copy | Download

@article{10.11648/j.ijctc.20231101.11,
  author = {Kishor Arora},
  title = {In-silico Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {11},
  number = {1},
  pages = {1-18},
  doi = {10.11648/j.ijctc.20231101.11},
  url = {https://doi.org/10.11648/j.ijctc.20231101.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20231101.11},
  abstract = {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.},
 year = {2023}
}

Copy | Download

TY  - JOUR
T1  - In-silico Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds
AU  - Kishor Arora
Y1  - 2023/09/08
PY  - 2023
N1  - https://doi.org/10.11648/j.ijctc.20231101.11
DO  - 10.11648/j.ijctc.20231101.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 1
EP  - 18
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20231101.11
AB  - 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.
VL  - 11
IS  - 1
ER  -

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