Revealing Dinitrogen Activation via Mesoionic Carbenes: A Computational Design with Frustrated Lewis Pairs

被引：0
|
作者：
Huang, Shiqing [1 ]
Wang, Tian [1 ]
Zhang, Zengyu [1 ]
Yan, Xiaoyu [1 ]
机构：
[1] Renmin Univ China, Sch Chem & Life Resources, Key Lab Adv Light Convers Mat & Biophoton, Beijing 100872, Peoples R China
来源：
ASIAN JOURNAL OF ORGANIC CHEMISTRY | 2025年 / 14卷 / 02期
基金：
中国国家自然科学基金;
关键词：
MAIN-GROUP ELEMENTS; CHEMISTRY;
D O I：
10.1002/ajoc.202400611
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
Activating dinitrogen under metal-free conditions remains a significant challenge in chemistry. In this study, we computationally designed a frustrated Lewis pair (FLP) system incorporating a bis(trimethylsilyl)boryl substituent on a mesoionic carbene (MIC) framework. Our models show both kinetic and thermodynamic favorability for dinitrogen activation. Aromaticity enhancement along the potential energy surface (PES) plays a critical role in driving the reaction. This work provides insights into utilizing main-group elements for dinitrogen activation and offers potential applications in inert molecule activation and optical materials.
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页数：6
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