Magnesium free atom

In Fig. 6 the various contribution to the cohesive energy of magnesium are presented. For the embedded eluster the cohesive contribution of the one-body increment is defined as the difference between the correlation energy of the embedded atom (Aa ) and the free atom fre" As = ea The basis set superposition error (BSSE) was corrected applying the counterpoise (CP) method the free atom, described with cc-pVTZ was surrounded by two shells of ghost atoms. The one-body contribution is... 

A solution of 85.8 g (0.2 moles) of 3/ -acetoxy-27-norchoIest-5-en-25-one in 500 ml of anhydrous thiophen-free benzene is added to a Grignard solution prepared from 24.3 g (1 g-atom) of magnesium and 149 g (1.05 moles) of freshly distilled methyl iodide in 575 ml of anhydrous ether. The mixture is refluxed for 3 hr and allowed to stand overnight. After cooling to 5° the complex is decomposed by the slow addition of 200 ml of ice water and 400 ml of 50% acetic acid solution, and steam distilled until no more oil passes over. The residual product is filtered, washed with water and dried at 80°. Crystallization from methanol gives 70 g (87%) of cholest-5-ene-3)5,25-diol mp 179.5-181°. The analytical sample melts at 181.5-182.5° [a]o —39° (CHCI3). 

Total spatial-energy action upon the bond H-O-H of magnesium and nitrogen atoms (table 3) results in the possibility of breaking this bond with the isolation of free hydrogen and oxygen atoms. 

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