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用6-甲基-2,4-庚二烯与乙酸乙烯酯环加成然后氢化水解而合成薄荷醇的方案中存在一个区域选择性的问题.采用 CNDO/2法计算轨道能量和系数而用前线分子轨道法预言薄荷醇不是主要产物,而6-甲基-2,4-庚二烯二聚的主要产物应具有文中Ⅷ的结构.另用16个反应的区域选择性实验结果来检查方法的可靠性.结果14个预言符合实验;另两例的失败可归因于前线轨道法的粗糙性.
There is a problem of regioselectivity in the scheme for the synthesis of menthol by the cycloaddition of 6-methyl-2,4-heptadiene with vinyl acetate and subsequent hydrogenation to hydrolysis. The orbital energies and coefficients are calculated using the CNDO / 2 method The frontal molecular orbital predicts that menthol is not the main product, and the main product of dimerization of 6-methyl-2,4-heptadiene should have the structure of the article VIII. Another 16 selective regioselective test results were used to examine the method Results The 14 predictions were in agreement with the experiment. The other two cases failed due to the roughness of the frontal orbit method.