Collect. Czech. Chem. Commun. 1995, 60, 1429-1434

Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes

Martin Breza

Department of Chemical Physics,Slovak Technical University, 812 37 Bratislava, Slovak Republic


Using semiempirical CNDO-UHF method the adiabatic potential surface of 2[Cu(OH)6]4- complexes is investigated. The values of vibration and vibronic constants for Eg - (a1g + eg) vibronic interaction attain extremal values for the optimal O-H distance. The Jahn-Teller distortion decreases with increasing O-H distance. The discrepancy between experimentally observed elongated bipyramid of [Cu(OH)6]4- in Ba2[Cu(OH)6] and the compressed one obtained by quantum-chemical calculation is explainable by hydrogen bonding of the axial hydroxyl group.