Experimental and quantum chemical studies on molecular structure, spectroscopic analysis, NLO analysis and HOMO-LUMO of substituted N-ferrocenylmethyl-N-phenylamides

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.