Abstract

The comparative reactivity of oleic, linoleic, and linolenic fragments of vegetable oil triglyceride chains in the processes of their conversion to the corresponding hydroxyurethanes is studied. According to DFT quantum-chemical calculations, the linolenic fragments of triglyceride chains are the most reactive. The activation barriers of reactions involving the second cyclocarbonate group of the linoleic fragment and the second and third cyclocarbonate groups of the linolenic fragment are lower than the conversion barriers of first cyclocarbonate groups of the corresponding models, which is explained by the catalytic assistance of the OH groups of hydroxyurethanes, which are formed at the first stage of aminolysis, to the proton transfer act.

中文翻译：

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植物油甘油三酸酯中含环碳酸酯链的各种反应性是氨基甲酸酯形成动力学异常及其参与的原因

摘要

研究了植物油甘油三酯链的油酸，亚油酸和亚麻酸片段在转化为相应的羟基氨基甲酸酯过程中的比较反应性。根据DFT量子化学计算，甘油三酸酯链的亚麻酸片段具有最高的反应性。涉及亚油酸片段的第二环碳酸酯基团和亚麻酸片段的第二和第三环碳酸酯基团的反应的活化能垒比相应模型的第一环碳酸酯基团的转化能垒低，这可以通过OH的催化辅助来解释。在氨基分解的第一阶段形成的羟基氨基甲酸酯基团对质子转移起作用。