Collect. Czech. Chem. Commun. 1991, 56, 721-726

Beryllium and magnesium hydroxides and fluorides

Rudolf Zahradníka, Ota Brázdab and B. Andes Hess, Jr.c

a The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8
b School of Medicine, Charles University, 120 00 Prague 2
c Department of Chemistry, Vanderbilt University, Nashville, TN 37235, U.S.A.


A theoretical study of the reactivity of BeF2, Be(OH)2, BeF(OH), MgF2, Mg(OH)2 and MgF(OH) was carried out at the MPn (n = 2, 3, 4)/6-31G**//SCF/6-31G** and CCD/6-31G**//SCF//6-31G** levels. Geometries and harmonic frequencies of the normal vibrational modes of the studied molecules are tabulated. Reaction energies and heats of reaction of MF2 + OH- MF(OH) + F- and MF(OH) + OH- MF(OH)2 + F- (M = Be, Mg) have been calculated and estimates for analogous processes involving calcium have been provided.