ELECTRONIC STRUCTURE OF ALKYLATED IMIDAZOLES AND ELECTRONIC SPECTRA OF TETRAKIS(IMIDAZOLE)COPPER(II) COMPLEXES. MOLECULAR STRUCTURE OF TETRAKIS(1,4,5-TRIMETHYLIMIDAZOLE)COPPER(II) DIPERCHLORATE.

Article abstract of DOI:10.1021/ja00350a021

The synthesis, crystal structure, electronic spectra, and ESR spectra are reported for the title complex (1). Energies of the molecular orbitals and electronically excited states of imidazole and of several methylated imidazoles have been calculated. Ligand to metal charge-transfer (LMCT) absorptions of the title complex and other Cu(II)-imidazole complexes are discussed and compared. preliminary LMCT spectra are presented for the yellow diamagnetic tetrakis(1,2-dimethylimidazole)nickel(II) diperchlorate complex and its Cu(II) analogue. An experimental justification for assigning the charge-transfer absorptions as LMCT instead of MLCT is presented.