Several tetracoordinate and pentacoordinate complexes formed by Zn(II) and the ligands water, hydroxide ion, methanol, methoxide ion, and ammonia were studied by ab initio self-consistent-field molecular orbital (SCF-MO) calculations. Complexes were chosen for their relevance to Zn-metalloenzyme chemistry. Experimental results for a trigonal-bipyramidal Zn(II) complex synthesized recently by Kimura et al. are interpreted from our calculations. It is also found that binding of an anion produces an important increase in the deprotonation energies of the ligands in the complex. Finally, inclusion of solvent effects through the cavity model gives results closer to experiment than those found for the gas phase. © 1991, American Chemical Society. All rights reserved.
|Publication status||Published - 1 May 1991|