Ahmed Maqsood, Nassour Ayoub, Noureen Sajida, Lecomte Claude, Jelsch Christian
Department of Chemistry, The Islamia University of Bahawalpur, 63100, Pakistan.
Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, CNRS UMR 7036 CRM2, Université de Lorraine, BP 70239, 54506, France.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Feb;72(Pt 1):75-86. doi: 10.1107/S2052520615019083. Epub 2016 Jan 23.
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.
