Résumé:
This work is devoted to the experimental determination of the electrostatic properties of the molecular 4-Methyl-7-
(salicylidene amino) coumarin (C17H13NC3) using high resolution x-ray diffraction data. The experimental results are
compared with those obtained theoretically from calculation type ab initio. The experimental investigation is carried out
using the molecular electron charge density distribution based on the multipolar model of Hansen and Coppens. However
the theoretical calculations are conducted by using the molecular orbital B3LYP method and the Hartree–Fock (HF) approximation
with the basis set 6-31G (d,p) implemented in the Gaussian program. In addition to the structural analysis,
the thermal agitation is also analyzed in terms of rigid blocks to ensure a better precision of the results. Subsequently, the
electrostatic atomic and molecular properties such as the net charges, the molecular dipolar moment to highlight the nature
of charge transfer existing within the molecule studied are derived. Moreover, the obtained electrostatic potential enables
the localization of the electropositive and the electronegative parts of the investigated molecule. The present work reports
in detail the obtained electrostatic properties of this biologically important molecule.
