title: Experimental and theoretical charge-density analysis of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a virtual-atom model.
abstract: The experimental and theoretical charge densities of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione, a precursor in the synthesis of thiophene-based semiconductors and organic solar cells, are presented. A dummy bond charges spherical atom model is applied besides the multipolar atom model. The results show that the dummy bond charges model is accurate enough to calculate electrostatic-derived properties which are comparable with those obtained by the multipolar atom model. The refinement statistics and the residual electron density values are found to be intermediate between the independent atom and the multipolar formalisms.
authors.affiliation: Department of Chemistry, The Islamia University of Bahawalpur, 63100, Pakistan.
authors.forename: Maqsood
authors.initials: M
authors.lastname: Ahmed
authors.affiliation: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, CNRS UMR 7036 CRM2, Université de Lorraine, BP 70239, 54506, France.
authors.forename: Ayoub
authors.initials: A
authors.lastname: Nassour
authors.affiliation: Department of Chemistry, The Islamia University of Bahawalpur, 63100, Pakistan.
authors.forename: Sajida
authors.initials: S
authors.lastname: Noureen
authors.affiliation: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, CNRS UMR 7036 CRM2, Université de Lorraine, BP 70239, 54506, France.
authors.forename: Claude
authors.initials: C
authors.lastname: Lecomte
authors.affiliation: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, CNRS UMR 7036 CRM2, Université de Lorraine, BP 70239, 54506, France.
authors.forename: Christian
authors.initials: C
authors.lastname: Jelsch
mesh_terms: D002074:Butanones / Q000032:analysis* / Q000737:chemistry*; D018360:Crystallography, X-Ray / Q000379:methods; D015394:Molecular Structure; D011789:Quantum Theory; D013871:Thiones / Q000032:analysis* / Q000737:chemistry*; D013876:Thiophenes / Q000737:chemistry*; D014961:X-Ray Diffraction / Q000379:methods
chemical_list: C000611788:1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione; D002074:Butanones; D013871:Thiones; D013876:Thiophenes
keywords: electron density; multipolar modeling; spherical scatterers