摘要/Abstract
磷氰酸钠与胺可以在室温、无酸的温和条件下反应生成磷代脲.利用密度泛函理论计算方法，在B3LYP/6-31G（d，p）水平上对磷氰酸钠与胺反应合成磷代脲的反应机理进行了研究，结果表明溶剂的辅助/催化作用可以显著降低该反应的反应势垒，使得反应快速、高转化率发生.
关键词: 磷氰酸钠, 磷代脲, 反应机理, 密度泛函
The reaction of 2-phosphaethynolate anion and primary amines for phosphinecarboxamides synthesis using mechanochemistry has been studied using IR, 13C NMR and 31P NMR spectra, and the reaction occurred under grinding, mild and acid-free conditions at room temperature. In this paper, a comprehensive mechanistic density functional theory (DFT) of B3LYP/6-31G(d,p) study reveals that H shift can be aided/catalyzed with solvents and further the activation free energies barrier can be dramatically decreased, which is responsible for the higher yield of the product in the experiment.
Key words: 2-phosphaethynolate anion, phosphinecarboxamide, reaction mechanism, DFT
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