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Synthesis, crystal structures HOMO-LUMO analysis and DFT calculation of new complexes of p-substituted dibenzyltin chlorides and 1,10-phenanthroline.
Journal article

Synthesis, crystal structures HOMO-LUMO analysis and DFT calculation of new complexes of p-substituted dibenzyltin chlorides and 1,10-phenanthroline.

  • Chandrasekar S Department of Chemistry, Arignar Anna Government Arts College, Musiri, Tiruchirappalli 621 211, India. Electronic address: chand722002@yahoo.com.
  • Balachandran V Department of Physics, Arignar Anna Government Arts College, Musiri, Tiruchirappalli 621 211, India.
  • Evans HS Institute of Physics, University of Neuchâtel, Rue Emile-Argand 11, CH-2009 Neuchâtel, Switzerland.
  • Latha A Department of Chemistry, Arignar Anna Government Arts College, Musiri, Tiruchirappalli 621 211, India.
  • 2015-03-01
Published in:
  • Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. - 2015
1,10-Phenanthroline
Crystal structures
DFT studies
HOMO–LUMO
Synthesis
p-substituted dibenzyltin dichlorides
Benzyl Compounds
Crystallography, X-Ray
Models, Molecular
Molecular Structure
Organotin Compounds
Phenanthrolines
Quantum Theory
Static Electricity
English 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.
Language
  • English
Open access status
closed
Identifiers
Persistent URL
https://folia.unifr.ch/global/documents/126611
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