Beryllium and magnesium hydroxides and fluorides
- 1 January 1991
- journal article
- Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications
- Vol. 56 (4) , 721-726
- https://doi.org/10.1135/cccc19910721
Abstract
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.Keywords
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