2014
DOI: 10.5155/eurjchem.5.2.343-350.959 View full text |Buy / Rent full text
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Abstract: KEYWORDSThe calculation of 13 C isotropic shielding constants by means of GIAO and CSGT methods of eight Schiff base ligands containing piperazine moiety at the Hartree-Fock and B3LYP levels of theory are presented. Good linear correlations between the calculated chemical shielding at gas-phase and experimental shift values in CDCl3 solution were obtained. Density functional theory (DFT) calculations at the B3LYP/6-31G(2d,p) level of theory is used to optimize the geometry of ligands. Calculated nuclear magnet… Show more

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