Experimental and Theoretical Investigation of Epoxide Quebrachitol Derivatives Through Spectroscopic Analysis

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• 作者：Mauro V. De Almeida ; Joo Vitor De Assis ; Mara Rubia C. Couri ; Cleber P. A. Anconi ; Mrio C. Guerreiro ; Hlio F. Dos Santos ; Wagner B. De Almeida
• 刊名：Organic Letters
• 出版年：2010
• 出版时间：December 3, 2010
• 年：2010
• 卷：12
• 期：23
• 页码：5458-5461
• 全文大小：184K
• 年卷期：v.12,no.23(December 3, 2010)
• ISSN：1523-7052

文摘

Two synthetic epoxide derivatives, important intermediates in organic synthesis, were obtained from pan class="smallcaps">lpan>-quebrachitol, and their conformations were proposed based on spectroscopic analysis. Density functional theory (DFT) calculations of infrared and NMR spectra were shown to be reliable enough for organic chemistry applications. The observed structures were determined with the aid of the DFT spectroscopic data, stressing the relevance and utility of combined experimental/theoretical studies and also the usefulness of the p>13p>C NMR B3LYP/6-31G(d,p) calculations.