Premium
Dinitrogen Activation by Tricoordinated Boron Species: A Systematic Design
Author(s) -
Rouf Alvi Muhammad,
Dai Chenshu,
Xu Fangzhou,
Zhu Jun
Publication year - 2020
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201900205
Subject(s) - boron , chemistry , organic chemistry
Abstract Molecular nitrogen (N 2 ), an abundant component of the atmosphere, is appealing for industrial value‐added products. However, its intrinsic inertness limits its activation to mainly metallic species. Environmental concerns and harsh reaction conditions have resulted in a demand for alternate nonmetallic and nontoxic routes to activate and functionalize N 2 at ambient conditions. Comprehensive density functional theory (DFT) calculations are performed on N 2 activation by boron species, specifically for the experimentally more accessible tricoordinated boron compounds. Subsequently designed frustrated Lewis pairs (FLPs) combining screened N ‐heterocyclic carbene with boron moieties can make N 2 activation both kinetically and thermodynamically favorable, displaying high potential for metal‐free N 2 activation. The significant thermodynamic stability of the products stabilized by aromaticity and low activation barriers could be a breakthrough for the development of FLP chemistry on metal‐free N 2 activation.