EXPERIMENTAL AND QUANTUM CHEMICAL STUDIES ON MOLECULAR STRUCTURE, SPECTROSCOPIC ANALYSIS (FT-IR AND NMR), NLO ANALYSIS AND HOMO-LUMO OF SUBSTITUTED N-FERROCENYLMETHYL-N-PHENYLAMIDES

Authors

  • N. Zegheb University of El Oued, VTRS Laboratory, B.P.789, 39000, El Oued, Algeria
  • C. Boubekri University of El Oued, VTRS Laboratory, B.P.789, 39000, El Oued, Algeria
  • T. Lanez University of El Oued, VTRS Laboratory, B.P.789, 39000, El Oued, Algeria
  • A. Kerassaa University of El Oued, VTRS Laboratory, B.P.789, 39000, El Oued, Algeria

DOI:

https://doi.org/10.4314/jfas.v13i1.15

Keywords:

ferrocenic derivatives, DFT computational method, HOMO and LUMO energies, FT-IR, NMR, NLO properties

Abstract

This work aims to determine structural, crystal properties and molecular spectroscopy of three N-ferrocenylmethyl-N-phenylamide using DFT method. The computed bond lengths, bond angles and dihedral angles of the titled molecules were calculated and compared with the experimental geometrical parameters, the amount of positive and negative charges using Mulliken charge and the molecular electrostatic potential map (MESP) were also investigated. The theoretical vibrational frequencies were compared with the corresponding experimental data. 1H and 13C NMR spectra were obtained using gauge including atomic orbital (GIAO) method, the calculated and experimental chemical shifts were compared. The dipole moment, linear polarizability and first order hyperpolarizability values were also computed. A study on the electronic properties, HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach.

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Published

2020-09-29

How to Cite

ZEGHEB, N.; BOUBEKRI, C.; LANEZ, T.; KERASSAA, A. EXPERIMENTAL AND QUANTUM CHEMICAL STUDIES ON MOLECULAR STRUCTURE, SPECTROSCOPIC ANALYSIS (FT-IR AND NMR), NLO ANALYSIS AND HOMO-LUMO OF SUBSTITUTED N-FERROCENYLMETHYL-N-PHENYLAMIDES. Journal of Fundamental and Applied Sciences, [S. l.], v. 13, n. 1, p. 264–291, 2020. DOI: 10.4314/jfas.v13i1.15. Disponível em: https://jfas.info/index.php/JFAS/article/view/1001. Acesso em: 30 jan. 2025.

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Vol. 13 No. 1 (2021)

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