Synthesis, crystal structures HOMO-LUMO analysis and DFT calculation of new complexes of p-substituted dibenzyltin chlorides and 1,10-phenanthroline.
In the present work, the complex formation of p-substituted dibenzyltin dichlorides with 1,10-phenanthroline. The reaction of (p-MeBz)2SnCl2 with 1,10-phenanthroline results (p-MeBz)2SnCl2-1,10-phenanthroline complex, (2a). Likewise (p-ClBz)2SnCl2 with 1,10-phenanthroline results (p-ClBz)2SnCl2-1,10-phenanthroline complex, (2b), in the similar reaction conditions. The IR, (1)H NMR, (13)C NMR, (119)Sn NMR spectral analyses indicate that the formation of hexacoordinated tin(IV) complexes in 1:1 ratio. The crystal structures of complexes 2a and 2b show that the tin atom is in regular octahedral geometry with the benzyl groups in the equidirectional positions. A comparison was made with the structural data of other R2SnX2-1,10-phenathroline derivatives. Fourier transforms infrared and Raman spectral studies were performed for analyzing and assigning the vibrations and to identify the functional groups. Optimized geometrical parameters, harmonic vibrational frequencies, frontier molecular orbitals were obtained by DFT/B3LYP method combined with LanL2DZ basis set.
Department of Chemistry, Arignar Anna Government Arts College, Musiri, Tiruchirappalli 621 211, India. Electronic address: chand722002@yahoo.com.
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Chandrasekar
Department of Physics, Arignar Anna Government Arts College, Musiri, Tiruchirappalli 621 211, India.
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Balachandran
Institute of Physics, University of Neuchâtel, Rue Emile-Argand 11, CH-2009 Neuchâtel, Switzerland.
Helen-Stoeckli
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Evans
Department of Chemistry, Arignar Anna Government Arts College, Musiri, Tiruchirappalli 621 211, India.
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Latha
D001593:Benzyl Compounds / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D015394:Molecular Structure; D009947:Organotin Compounds / Q000737:chemistry*; D010618:Phenanthrolines / Q000737:chemistry*; D011789:Quantum Theory; D055672:Static Electricity
D001593:Benzyl Compounds; D009947:Organotin Compounds; D010618:Phenanthrolines; C070406:dibenzyltin dichloride; C025205:1,10-phenanthroline
1,10-Phenanthroline; Crystal structures; DFT studies; HOMO–LUMO; Synthesis; p-substituted dibenzyltin dichlorides