2 Method
Geometries of 24 neutral p-substituted phenol (Ph) molecules (see Table 1) in singlet ground states, as well as of their the2[Ph Cu]2+complexes in doublet ground states (the left superscript denotes their spin multiplicity) with Cu bonded exclusively to O atoms, were optimized using B3LYP hybrid functional[12] with the DGDZVP pseudopotential and basis set for iodine[13] and standard 6-311G* basis sets from the Gaussian library[14] for the remaining atoms. Stability of the obtained geometries was confirmed by vibrational analysis (no imaginary vibrations). Charges and spin populations of copper atoms were evaluated using Mulliken (MPA)[15] and Natural Bond Orbital (NBO)[16] population analyses. Gaussian09 software was used for all quantum-chemical calculations.[14]
Table 1. Experimental toxicity data of Selassie et al. [2] for 4-R-phenols.