Understanding the influence of Lewis acids in the regioselectivity of the Diels–Alder reactions of 2-methoxy-5-methyl-1, 4-benzoquinone: A DFT study
J Soto-Delgado, LR Domingo, R Contreras - Journal of Molecular Structure …, 2009 - Elsevier
The mechanisms of the Diels–Alder (DA) reactions of 2-methoxy-5-methyl-1, 4-
benzoquinone 1 with 2-methyl-1, 3-butadiene 2, in the absence and in the presence of LA
catalysts, have been studied using the DFT method at the B3LYP/6-31G (d) level of theory.
The uncatalyzed DA reactions between 1 and 2 take place via synchronous concerted TSs.
The large activation barrier as well as the low stereo and regioselectivity associated with the
uncatalyzed process are in clear agreement with the non-polar character of the …
benzoquinone 1 with 2-methyl-1, 3-butadiene 2, in the absence and in the presence of LA
catalysts, have been studied using the DFT method at the B3LYP/6-31G (d) level of theory.
The uncatalyzed DA reactions between 1 and 2 take place via synchronous concerted TSs.
The large activation barrier as well as the low stereo and regioselectivity associated with the
uncatalyzed process are in clear agreement with the non-polar character of the …
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