✦ LIBER ✦

Density functional theory investigation of the deprotonation of oxete

✍ Scribed by Zhiqing Yan; John F. Sebastian

Book ID: 104252223
Publisher: Elsevier Science
Year: 2002
Tongue: French
Weight: 190 KB
Volume: 43
Category: Article
ISSN: 0040-4039
DOI: 10.1016/s0040-4039(02)02015-4

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✦ Synopsis

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 corresponding vinylic process by 1.5 kcal/mol in the transition structures and 1.7 kcal/mol in the products. This is in contrast to previous calculations of products (MP2/6-31++G(d,p)//HF/6-31++G(d,p)) that favored vinylic deprotonation.

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