Affiliation:
1. State Key Laboratory of Physical Chemistry of Solid Surfaces and Collaborative Innovation Center of Chemistry for Energy Materials (iChEM) Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University 361005 Xiamen P. R. China
2. Pharmaceutical Research Institute Wuhan Institute of Technology No. 206, Guanggu 1st road 430205 Wuhan P. R. China
Abstract
AbstractDinitrogen (N2) activation is particularly challenging under ambient conditions because of its large highest occupied molecular orbital‐lowest unoccupied molecular orbital (HOMO‐LUMO) gap (10.8 eV) and high bond dissociation energy (945 kJ mol−1) of the N≡N triple bond, attracting considerable attention from both experimental and theoretical chemists. However, most effort has focused on metallic systems. In contrast, nitrogen activation by frustrated Lewis pairs (FLPs) has been initiated recently via theoretical calculations. Here we perform density functional theory (DFT) calculations to screen a series of experimentally viable FLPs for small‐molecule activation including N2, O2, CO, CO2, CS2, H2O and CH4. In addition, aromaticity is found to play an important role in most of these small‐molecule activation. The particularly thermodynamic stabilities of the activation products and low reaction barriers could be a step forward for the development of FLP towards small‐molecule activation including N2, inviting experimental chemists’ verification.
Funder
National Natural Science Foundation of China
Subject
General Chemistry,Biochemistry,Organic Chemistry
Cited by
6 articles.
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