Conradie, Marrigje MarianneVan Rooyen, Petrus H.2018-08-282018-08Conradie, M.M. & Van Rooyen, P.H. 2018, 'An experimental and DFT study of the packing and structure of dithenoylmethane monocarbonylphosphine Rhodium(I) complex [Rh((C4H3S)COCHCO(C4H3S))(CO)(PPh3)]', Journal of Molecular Graphics and Modelling, vol. 83, pp. 33-41.1093-3263 (print)1873-4243 (online)10.1016/j.jmgm.2018.04.016http://hdl.handle.net/2263/66349Supplementary data: Selected crystallographic data and optimized coordinates of the DFT calculations are given in the Supporting Information.Crystallographic data has been deposited at the Cambridge Crystallographic Data Centre with number 1811145. Copies can be obtained, free of charge, on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK [fax: +44 (0)1223 336033 or ww. ccdc.cam.ac.uk/products/csd/request/].[Rh((C4H3S)COCHCO(C4H3S))(CO)(PPh3)] crystals stack in one dimensional linear chains in the solid state, with slightly slipped π-stacking of the thienyl groups of one molecule and the β-diketonato backbone of a neighbouring molecule. The observed stacking is possible due to the near planar orientation of the two aromatic thienyl groups and the β-diketonato backbone. The experimentally observed stacking and close intermolecular contacts are in agreement with theoretical QTAIM calculated intermolecular bond paths and intermolecular hydrogen bonds between neighbouring molecules. NBO calculations revealed donor – acceptor NBO interactions between the lone pair on rhodium of one molecule and (i) the empty antibonding orbital on C-H of the nearest thienyl group of a neighbouring molecule, as well as with the (ii) the empty antibonding orbital on two carbons of the nearest thienyl group to rhodium on the neighbouring moleculeen© 2018 Elsevier Inc. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Journal of Molecular Graphics and Modelling. 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 Molecular Graphics and Modelling, vol. 83, pp. 33-41, 2018. doi : 10.1016/j.jmgm.2018.04.016.RhodiumDensity functional theory (DFT)Thienyl unitQuantum theory of atoms in molecules (QTAIM)Natural bond orbital (NBO)Intermolecular interactionsExchangeHydrogen bondCharge densityReaction productMethyl iodideMolecular calculationIodide oxidative additionGeneralized-gradient-approximationEffective core potentialPostprint Article