Title of article :
A Theoretical Study of 1H NMR Parameters in the Real Crystalline Structure of Iminopyridine Complexes
Author/Authors :
Nasiri, H. islamic azad university - Faculty of Science - Department of Chemistry, ايران , Behzadi, H. islamic azad university - Faculty of Technical and Engineering - Department of Chemistry, ايران , Talei Bavil Olyai, M. R. islamic azad university - Faculty of Technical and Engineering - Department of Chemistry, ايران , Rezaeian, R. islamic azad university - Faculty of Science - Department of Chemistry, ايران
Abstract :
A computational study was carried out procedure was used to investigate the relationship between the 1H shielding tensors of iminopyridine ligand and its related complexes. The calculations were performed appliying the B3LYP method and 3-21G* standard basic set using the Gaussian 98 series of programs. The results showed that σ33 is the most affected due to the bonding of ligand and complexes and may be used as a probe to explain the bonding effect of different ions at iminopyridine complex.
Keywords :
Iminopyridine , Schiff base , GIAO , NMR , DFT calculations.
Journal title :
Quarterly Journal of Applied Chemical Research (JACR)
Journal title :
Quarterly Journal of Applied Chemical Research (JACR)
