Zegheb, NBoubekri, CLanez, TKerassaa, A2023-05-292023-05-292021-01-01N. Zegheb, C. Boubekri, T. Lanez, A. Kerassaa,EXPERIMENTAL AND QUANTUM CHEMICAL STUDIES ON MOLECULAR STRUCTURE, SPECTROSCOPIC ANALYSIS, NLO ANALYSIS AND HOMO-LUMO OF SUBSTITUTED N-FERROCENYLMETHYL-N-PHENYLAMIDES N. Zegheb1, .Journal of Fundamental and Applied Sciences.VOL13 N01.01/01/2021.university of el oued [visited in ../../….]. available from [copy the link here]ISSN 1112 9867http://dspace.univ-eloued.dz/handle/123456789/24683ArticleThis 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.enferrocenic derivatives, DFT computational method, HOMO and LUMO energies, FT-IR, NMR, NLO propertiesArticle