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Novel organotin(IV) complexes of organophosphorus ligands: Synthesis, spectroscopic, structural study and DFT calculations

Journal of Organometallic Chemistry, 15 September 2012, Vol.715, pp.82-92 [Peer Reviewed Journal]

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  • Title:
    Novel organotin(IV) complexes of organophosphorus ligands: Synthesis, spectroscopic, structural study and DFT calculations
  • Author: Shariatinia, Z. ; Asadi, E. ; Yousefi, M. ; Sohrabi, M.
  • Found In: Journal of Organometallic Chemistry, 15 September 2012, Vol.715, pp.82-92 [Peer Reviewed Journal]
  • Subjects: Dft Calculation ; Hydrogen Bond ; NMR ; Phosphoric Triamide ; X-Ray Crystallography
  • Rights: Copyright 2012 Elsevier B.V., All rights reserved.
  • Description: Three new phosphoric triamides with general formula C 6 H 5 C(O)NHP(O)X 2 , where X = N-4-phenylpiperazinyl (1), N-4-ethoxycarbonyl piperazinyl (2), and N-4-ethoxycarbonyl piperidinyl (3) as well as seven novel organotin(IV) complexes with formula SnClR 1 R 2 R 3 L 2 where R = alkyl/aryl/Cl and L = organophosphorus ligand, were synthesized and characterized by 1 H, 13 C, 31 P NMR, IR spectroscopy and elemental analysis. The 31 P{ 1 H} NMR spectra of compounds 9 and 10 each reveal two close signals that are related to their cis and trans isomers. DFT calculations were performed at B3LYP and M06 methods with LanL2DZ basis set using Gaussian 09 software on the cis and trans configurations of compounds 9 and 10. The structure of compound 1 was determined by X-ray crystallography. In this structure, there are two symmetrically independent molecules (1 and 1A) produced due to the co-crystallization of water and CH 3 OH molecules. The PO and CO bonds in both molecules 1 and 1A indicate an anti conformation relative to each other. The strong intermolecular N-H⋯OP hydrogen bonds plus weak intermolecular C-H⋯O(1W), C-H⋯OC, C-H⋯OP and C-H⋯N hydrogen bonds create a three-dimensional polymeric chain in the crystalline network. © 2012 Elsevier B.V. All rights reserved.
  • Identifier: ISSN: 0022328X ; DOI: 10.1016/j.jorganchem.2012.05.025

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