Determination of electrostatic parameters of a coumarin derivative compound C17H13NO3 by x-ray and density functional theory

Determination of electrostatic parameters of a coumarin derivative compound C₁₇H₁₃NO₃ by x-ray and density functional theory

Megrouss Youcef, Benhalima Nadia, Bahoussi Rawia, Boukabcha Nouredine, Chouaih Abdelkader, Hamzaoui Fodil†

Orientation of the molecular dipole moment of the title compound; the origin is at the center of mass of the molecule; μ _exp: molecular dipole moment from the multipolar model; μ _c: molecular dipole moment from the ab initio calculation.