Possible structures for H-Cu-CH3 molecules

Abstract

EPR spectra for H-Cu-CH3 molecules in glasses at 77 K show 63Cu hyperfine splitting that accords with a d1x2 – y2 orbital for the semi-occupied molecular orbital (SOMO) rather than a d1z2 SOMO. The g-values also strongly imply a d1x2 – y2 configuration. The estimated spin densities on the H- and -CH3 ligands are small. It is argued that the molecule must be strongly bent in order to favour this SOMO and that this bending may be induced by weak solvation.Key words : H-Cu-CH3, EPR spectra, molecular structure, hyperfine splitting.