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†

Electrostatic potential maps around the molecule. Panel (a) shows the ab initio molecular orbital calculations of the electrostatic potential distribution, and panel (b) displays the electrostatic potential distribution predicted from the experimental x-ray diffraction data.