Cu s orbital

The observation of large Cu superhyperfine coupling constants in these complexes and CODH (ocu 60 x 10 cm" ) indicates a very high degree of electronic delocalization across the MoO(p-S)Cu moiety. Indeed, calculations performed on [(NH3)jMoO(OPh)(p-S)Cu(tcn)] (ten = 1,4,7-triazacyclo-nonane) show extensive delocalization of the SOMO over the Mo (Mo 44%) and S (S p, 25%) atoms and onto the Cu site (21%, primarily Cu dj and dj.2 with some s character) via a pseudo-o Cu-S orbital interaction (Figure 7.14(b)). The implications of orbital structure and electronic delocalization on the properties and function of CODH have been examined by Stein and Kirk. ... 

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