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Density Functional Theory Investigation of Decamethyldizincocene

โœ Scribed by Kress, James W.


Book ID
126205292
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
680 KB
Volume
109
Category
Article
ISSN
1089-5639

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The deprotonation of oxete by ether solvated methyl lithium was investigated by geometry optimization of reactants, transition states and products using the density functional theory (DFT) method (B3LYP/6-31++G(d,p)). The calculations suggest that allylic deprotonation is favored over the correspond