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.
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Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials, International Union of Crystallography, 2016, 72 (1), pp.75-86. 〈10.1107/S2052520615019083〉
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https://hal.univ-lorraine.fr/hal-01533286
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Soumis le : mardi 6 juin 2017 - 11:47:23
Dernière modification le : jeudi 11 janvier 2018 - 06:23:18

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Maqsood Ahmed, Ayoub Nassour, Sajida Noureen, Claude Lecomte, Christian Jelsch. Experimental and theoretical charge-density analysis of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a virtual-atom model. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials, International Union of Crystallography, 2016, 72 (1), pp.75-86. 〈10.1107/S2052520615019083〉. 〈hal-01533286〉

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