Experimental and theoretical investigations of the NiII complex with N-phosphorylated thiourea iPrNHC(S)NHP(O)(OPh)2
(2013) CrystEngComm — Vol. 15, n° 39, p. 7845-7851 (2013)
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- The N-phosphorylated thiourea iPrNHC(S)NHP(O)(OPh)2 (HL) has been synthesized by the reaction of iPrNH2 and (PhO) 2P(O)NCS. Recrystallization of HL from aqueous acetone leads to [iPrNH3]+[P(O)2(OPh)2]- in a quantitative yield. Reaction of the deprotonated HL with NiCl2 leads to violet [NiL2] crystals with a 1,3-N,S-coordination mode of the ligands. Static DFT and ab initio molecular dynamics studies indicated that [NiL2] is stabilized predominantly by intramolecular N-H⋯OP hydrogen bonding and dynamically by secondary CPh-H⋯S interactions. All compounds have been characterized by IR, diffuse reflectance, UV-vis and NMR spectroscopy, single crystal X-ray diffraction analysis and elemental analysis. Thermal properties investigated in an air atmosphere by means of TGA revealed a residue corresponding to NiPS3. © 2013 The Royal Society of Chemistry.
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Safin, D., Babashkina, M. G., Robeyns, K., Mitoraj, M. P., Kubisiak, P., Brela, M., & Garcia, Y. (2013). Experimental and theoretical investigations of the NiII complex with N-phosphorylated thiourea iPrNHC(S)NHP(O)(OPh)2. CrystEngComm, 15(39), 7845-7851. https://doi.org/10.1039/c3ce41195h (Original work published 2013)