Marković Zoran, Marković Svetlana, Manojlović Nedeljko, Predojević-Simović Jasmina
Faculty of Agronomy, University of Kragujevac, 34 Cara Dusana, 32000 Cacak, Serbia.
J Chem Inf Model. 2007 Jul-Aug;47(4):1520-5. doi: 10.1021/ci700068b. Epub 2007 May 19.
Our investigation elucidates the structure of the intermediate in the first stage of the carboxylation reaction of potassium phenoxide. Under the reduced pressure of carbon dioxide the complex is not solvated with the CO(2) molecules. Under the conditions of the carboxylation reaction the potassium phenoxide-carbon dioxide complex is solvated with one or two CO(2) molecules. One of the added CO(2) moieties performs an electrophilic attack on the benzene ring, whereas the old CO(2) moiety becomes a molecule of solvent. Our findings are in good accord with the experimental results obtained by the NMR and IR measurements.
我们的研究阐明了苯氧钾羧化反应第一阶段中间体的结构。在二氧化碳减压条件下，该配合物未被二氧化碳分子溶剂化。在羧化反应条件下，苯氧钾 - 二氧化碳配合物被一或两个二氧化碳分子溶剂化。添加的二氧化碳基团之一对苯环进行亲电攻击，而原来的二氧化碳基团则变成溶剂分子。我们的研究结果与通过核磁共振（NMR）和红外光谱（IR）测量获得的实验结果高度一致。
