Energetic analysis of the molecular packing of 5,5-dibromo-2,2-bis[4-(methylsulfanyl)phenyl]-4,4-bipyridine: the role of and halogen interactions

Abstract : The crystal packing of the title compound, C24H18Br2N2S2, is rationalized using the PIXEL method, which allows a separation of the intermolecular interaction energy into Coulombic, polarization, dispersion and repulsion contributions. Infinite (01) molecular planes are formed through stacking and other minor interactions, including a Br...S contact, with the sigma hole of the Br atom pointing towards the S-atom lone pair. The title compound has crystallographically imposed twofold symmetry, with the twofold axis at the mid-point of the central CC bond.
Type de document :
Article dans une revue
Acta Crystallographica Section C: Crystal Structure Communications, International Union of Crystallography, 2013, 69 (1), pp.56+. 〈10.1107/S0108270112048196〉
Liste complète des métadonnées

https://hal.univ-lorraine.fr/hal-01520885
Contributeur : Crm2 Ul <>
Soumis le : jeudi 11 mai 2017 - 10:55:51
Dernière modification le : mardi 16 janvier 2018 - 10:24:44

Lien texte intégral

Identifiants

Collections

Citation

Mohamed Abboud, Victor Mamane, Emmanuel Aubert. Energetic analysis of the molecular packing of 5,5-dibromo-2,2-bis[4-(methylsulfanyl)phenyl]-4,4-bipyridine: the role of and halogen interactions. Acta Crystallographica Section C: Crystal Structure Communications, International Union of Crystallography, 2013, 69 (1), pp.56+. 〈10.1107/S0108270112048196〉. 〈hal-01520885〉

Partager

Métriques

Consultations de la notice

38