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Updated: Jan 16, 2026

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过渡金属原子装饰的C8N8单层缩反应的计算研究

Zi-Yang Feng1, Zhi Li1, Kai-Yin Wu1

  • 1School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang, Jiangsu, 212003, China.

Chemphyschem : a European journal of chemical physics and physical chemistry
|September 28, 2025
PubMed
概括

开发用于电催化降解反应 (NRR) 的高效催化剂对于可持续的氨合成至关重要. 装饰在的C8N8单层显示出有前途的NRR活性和选择性,进步了催化剂设计.

关键词:
密度函数理论计算 密度函数理论计算降解反应是一种降解反应.一个原子的催化剂.

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Nitriles are reduced to amines in the presence of strong reducing agents like lithium aluminum hydride through a typical nucleophilic acyl substitution. The reaction requires two equivalents of the reducing agent. The reducing agent acts as a source of hydride ions.
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Nitriles can be reduced to primary amines using reducing agents like lithium aluminum hydride or catalytic hydrogenation. The reduction introduces an amino group with an extra carbon in the skeleton. Nitriles are formed from the reaction between alkyl halides and sodium cyanide through the SN2 mechanism. Primary alkyl halides are the preferred substrates to prepare nitriles.
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