Influence of the Homopolar Dihydrogen Bonding CH⋅⋅⋅HC on Coordination Geometry: Experimental and Theoretical Studies |
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| Authors: | Dr Damir A Safin Dr Maria G Babashkina Dr Koen Robeyns Dr Mariusz P Mitoraj Dr Piotr Kubisiak Prof Yann Garcia |
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| Institution: | 1. Institute of Condensed Matter and Nanosciences, Molecules, Solids and Reactivity (IMCN/MOST), Université catholique de Louvain, Place L. Pasteur 1, 1348 Louvain‐la‐Neuve (Belgium);2. Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, 30‐060 Krakow (Poland) |
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| Abstract: | The reaction of the N‐thiophosphorylated thiourea (HOCH2)(Me)2CNHC(S)NHP(S)(OiPr)2 (HL), deprotonated by the thiophosphorylamide group, with NiCl2 leads to green needles of the pseudotetrahedral complex Ni(L‐1,5‐S,S′)2] ? 0.5 (n‐C6H14) or pale green blocks of the trans square‐planar complex trans‐Ni(L‐1,5‐S,S′)2]. The former complex is stabilized by homopolar dihydrogen C?H???H?C interactions formed by n‐hexane solvent molecules with the Ni(L‐1,5‐S,S′)2] unit. Furthermore, the dispersion‐dominated C?H??? H?C interactions are, together with other noncovalent interactions (C?H???N, C?H???Ni, C?H???S), responsible for pseudotetrahedral coordination around the NiII center in Ni(L ‐1,5‐S,S′)2] ? 0.5 (n‐C6H14). |
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| Keywords: | crystal growth density functional calculations hydrogen bonds nickel noncovalent interactions |
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