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

作者：Shariatinia Zahra^*; Asadi Ebadullah; Yousefi Mohammad; Sohrabi Marzieh

来源：Journal of Organometallic Chemistry, 2012, 715: 82-92.

DOI：10.1016/j.jorganchem.2012.05.025

• Phosphoric triamide
• Hydrogen bond
• NMR
• X-ray crystallography
• DFT calculation

Three new phosphoric triamides with general formula C6H5C(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 (SnClRRRL2)-R-1-R-2-L-3 where R = alkyl/aryl/Cl and L = organophosphorus ligand, were synthesized and characterized by H-1, C-13, P-31 NMR, IR spectroscopy and elemental analysis. The P-31{H-1} 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 CH3OH molecules. The P=O and C=O bonds in both molecules 1 and 1A indicate an anti conformation relative to each other. The strong intermolecular N-H center dot center dot center dot O=P hydrogen bonds plus weak intermolecular C-H center dot center dot center dot O(1W), C-H center dot center dot center dot O=C, C-H center dot center dot center dot O=P and C=H center dot center dot center dot N hydrogen bonds create a three-dimensional polymeric chain in the crystalline network.

• 出版日期2012-9-15