Ferreira, HendrikConradie, Marrigje MarianneVan Rooyen, Petrus H.Conradie, Jeanet2017-10-312017-11Ferreira, H., Conradie, M.M., Van Rooyen, P.H. & Conradie, J. 2017, 'Packing polymorphism of dicarbonyl-[2-(phenylamino)pent-3-en-4-onato]rhodium(I)', Journal of Organometallic Chemistry, vol. 851, pp. 235-247.0022-328X (print)1872-8561 (online)10.1016/j.jorganchem.2017.09.039http://hdl.handle.net/2263/62983Depending on the crystallization conditions, the interaction between the rhodium metal centres of the separate [Rh(CH3COCHCN(Ph)CH3)(CO)2] molecular units, as described by the interplanar separation and lateral shift of two of the units, leads to packing polymorphism of [Rh(CH3COCHCN(Ph)CH3)(CO)2], which means the same molecule crystallises in different fashions, resulting in different polymorphs ( and ), with a difference in crystal packing. Six different sets of solid state single crystal data of [Rh(CH3COCHCN(Ph)CH3)(CO)2], show that this complex is polymorphic, forming dinuclear units that either stack in wire-like chains with weak metallophilic rhodium-rhodium interactions (-polymorph), or with packing of the dinuclear units that does not result in rhodium-rhodium chains (-polymorph). A DFT study on the inter-molecular interactions in different dinuclear [Rh(CH3COCHCN(Ph)CH3)(CO)2]2 models, using different DFT methods, provides an understanding on a molecular level of the rhodium-rhodium and other inter-molecular interactions between the two separate [Rh(CH3COCHCN(Ph)CH3)(CO)2] molecules in the dinuclear unit.en© 2017 Elsevier B.V. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Journal of Organometallic Chemistry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. A definitive version was subsequently published in Journal of Organometallic Chemistry, vol. 851, pp. 235-247, 2017. doi : 10.1016/j.jorganchem.2017.09.039.RhodiumPackingMetal-metal interactionDicarbonylDensity functional theory (DFT)Natural bond orbital (NBO)Postprint Article