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.