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- W2003719905 abstract "The9Be and27Al NMR shieldings have been calculated for the species Be(OH2)+24, Be(OH2)3OH+1, Be3(OH)3(OH2)+36, Be2(OH)2(OH2)+24, Be2(OH)(OH2)+36, Al(OH2)+36, Al(OH2)5OH+2, and Al2(OH)2(OH2)+48using a 6-31G* basis set and the gauge-including atomic orbital (GIAO) method. Our results indicate that althoughhydrolysis deshieldsthe Be and Al nuclei,oligomerization shieldsthem. Since experiment indicates that the most stable Be+2and Al+3species in aqueous solution at moderate concentration and pH are Be3(OH)3(OH2)+36and Al2(OH)2(OH2)+48, respectively, which areboth hydrolyzed and oligomerized,their shieldings are little different from those of their unhydrolyzed, unpolymerized parent species Be(OH2)+24and Al(OH2)+36. The calculated deshielding of Be3(OH)3(OH2)+36with respect to Be(OH2)+24is only 0.8 ppm (compared to 0.61 ppm observed experimentally) while the calculated deshielding of Al2(OH)2(OH2)+48compared to Al(OH2)+36is 2.1 ppm (compared to 3.5 ppm observed experimentally). The corner sharing Be dimer, Be2(OH)(OH2)+36is about 0.1 ppm more strongly shielded than Be(OH2)+24. The hydrolyzed monomeric species Be(OH2)3OH+1and Al(OH2)5OH+2are calculated to be deshielded by 1.97 and 8.8 ppm, respectively, vs their parent ions. Such species may be observable at very low concentration, but their quadrupole coupling constants are large and they may have large linewidths. Calculated changes in average1H NMR shieldings for the hydrolyzed, oligomerized species derived from aqueous Be+2are also in accord with experimental NMR data. Calculated energetics for the formation of oligomeric species from the hydrolyzed ions are consistent with the greater relative stability of oligomerized species in the Be case compared to Al." @default.
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- W2003719905 date "1998-11-01" @default.
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- W2003719905 title "The Effects of Hydrolysis and Oligomerization upon the NMR Shieldings of Be+2and Al+3Species in Aqueous Solution" @default.
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- W2003719905 doi "https://doi.org/10.1006/jmre.1998.1565" @default.
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