Electron Charge Density Distribution from X-Ray Diffraction Study of the 4-Methoxybenzenecarbothioamide Compound

Abstract

The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the in-crystal molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via N–HS intermolecular hydrogen bonds. The dimers are further linked by C–HO hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one

“…The detailed comparison between the experimentally measured structure and the B3LYP calculated one were summarized in Table S1. As listed in Table S1, for the title compound MBSP , a difference between the experimentally measured structure and the DFT calculated one, which may be rationalized by the crystal packing [70] , [71] , [72] .…”

Determination of electrostatic parameters of a coumarin derivative compound C17H13NO3by x-ray and density functional theory

“…This function enables the derivation of some electrostatic molecular proprieties such as the dipole moment and the electrostatic potential on the basis of the multipolar charge density distribution model of Hansen and Coppens as is the case in many previous studies. [16,17] The structure refinements are achieved by using the multipolar model. All non-hydrogen atoms are refined anisotropically and are subjected to local symmetry constraints.…”

X-ray Charge Density Study of the Drug Methimazole with Z′ = 2: Differences in the Electronic Structure of the Thiourea Core due to Crystal Packing Effects

“…An advantage of this particular tactic is that the molecules are compared within a single experiment, which helps reduce systematic errors and ignore the inaccuracies of approximations during the multipole refinement and subsequent analysis of experimental electron density (ED). However, the charge density studies of compounds with Z ′ > 1 are quite scarce. − Besides, chemical equivalence constraints are sometimes imposed. A few detailed and thorough studies should be highlighted, which have focused on comparing the electronic features of independent molecules. ,, …”