Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom

Ding, Xin; Tuikka, Matti; Hirva, Pipsa; Haukka, Matti

doi:10.1016/j.solidstatesciences.2017.06.016

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Ding, X., Tuikka, M., Hirva, P., & Haukka, M. (2017). Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom. Solid State Sciences, 71, 8-13. https://doi.org/10.1016/j.solidstatesciences.2017.06.016

Julkaistu sarjassa

Solid State Sciences

Tekijät

Ding, Xin |

Tuikka, Matti |

Hirva, Pipsa |

Haukka, Matti

Päivämäärä

2017

Oppiaine

Epäorgaaninen ja analyyttinen kemia Inorganic and Analytical Chemistry

Tekijänoikeudet

© 2017 Elsevier Masson SAS. This is a final draft version of an article whose final and definitive form has been published by Elsevier. Published in this repository with the kind permission of the publisher.

Halogen bonding between [Ru(bpy)(CO)2(S-SCN)2] (bpy = 2,2’-bipyridine), I2 was studied by co-crystallising the metal compound and diiodine from dichloromethane. The only observed crystalline product was found to be [Ru(bpy)(CO)2(S-SCN)2]⋅I2 with only one NCS⋅⋅⋅I2 halogen bond between I2 and the metal coordinated S atom of one of the thiocyanate ligand. The dangling nitrogen atoms were not involved in halogen bonding. However, computational analysis suggests that there are no major energetic differences between the NCS⋅⋅⋅I2 and SCN⋅⋅⋅I2 bonding modes. The reason for the observed NCS⋅⋅⋅I2 mode lies most probably in the more favourable packing effects rather than energetic preferences between NCS⋅⋅⋅I2 and SCN⋅⋅⋅I2 contacts.

Julkaisija

Elsevier

ISSN Hae Julkaisufoorumista

1293-2558

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