Comparison of Computational and Previous Experimental Studies on Naphthyl Pyridyl Pyrazole (NPP)

Authors

  • Othman O. Dakhil
  • Maraia F. Elmhdwi
  • Mohamed J. Elarfi
  • Hussniyia A. Al-Difar

DOI:

https://doi.org/10.37376/sjuob.v35i1.3263

Keywords:

DFT, naphthyl pyridyl pyrazole (NPP), HOMO and LUMO.

Abstract

The naphthyl pyridyl pyrazole (NPP) was the subject of a theoretical inquiry. The data determined through the calculations were supported by experimental results from 1HNMR and X-Ray techniques. Geometrical parameters and optimized energies for the NPP molecule were determined via density functional theory (DFT) at the B3LYP 6-311++G (d, p) level of theory. The vibrational spectra were obtained and the fundamental vibrations were assigned. 1HNMR chemical shifts were recorded by using the gauge-invariant atomic orbital (GIAO) method. Further, electronic properties such as HOMO and LUMO energies were determined via time-dependent density functional theory (TD-DFT). The results of the calculations were found to be comparable to the experimental results obtained.

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Published

2022-06-05

How to Cite

Dakhil , O. O. ., Elmhdwi , M. F. ., Elarfi , M. J. ., & Al-Difar, H. A. . (2022). Comparison of Computational and Previous Experimental Studies on Naphthyl Pyridyl Pyrazole (NPP). The Scientific Journal of University of Benghazi, 35(1). https://doi.org/10.37376/sjuob.v35i1.3263

Issue

Section

Applied Sciences