The coordinative bonds in the copper(II) complexes of twelve a-amino acids have been studied. Molecular orbital coefficients have been calculated according to D4h symmetry, using the EPR spectral data on the corresponding polycrystalline copper(II)-doped zinc(II) complexes in conjunction with the electronic transition energies obtained by Gaussian analysis of the reflectance spectra of the pure copper (II) compounds. Multiple linear regression analysis has been carried out between the MO coefficients and various structural data. It has been established that (a) with increasing covalency of the in-plane a bond, the covalency of the in-plane π bond decreases, and (b) the greater the deviation from elongated octahedral towards square-pyramidal geometry, the more covalent the out-of-plane π bond becomes.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Materials Chemistry