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Evaluation of the σ-donating and π-accepting properties of N-heterocyclic boryl anions_manuscript.pdf (807.4 kB)

Evaluation of the σ-donating and π-accepting properties of N-heterocyclic boryl anions

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posted on 2021-04-30, 03:35 authored by Lorenzo RomeoLorenzo Romeo, Aishvaryadeep KaurAishvaryadeep Kaur, David WilsonDavid Wilson, Caleb Martin, Jason DuttonJason Dutton
The relative σ-donating and φ-accepting capacities of a range of synthetically relevant boryl anions have been evaluated by examining the geometric, thermochemical, and electronic properties of their adducts to the Li cation and Se atom, as compared to the properties of the analogous neutral N-heterocyclic carbenes (NHCs), by theoretical methods. The results indicate that boryl anions have a weaker φ-accepting capability compared to NHCs, but it is still a non-negligible factor in the bonding contributions between boryl and the Se atom. The tunability of the φ-accepting capacity of boryl anions is similar to that of NHCs, indicating a potential for the modification of the electronic properties of metal complexes incorporating either boryl or NHC ligands. In all cases, the boryl ligands were found to be superior σ-donors to NHCs. +


This work was generously supported by the Welch Foundation (Grant No. AA-1846), the Donors of the American Chemical Society Petroleum Research Fund (DNI Grant No. 57257), the Australian Research Council (FT160100007), and La Trobe University. Jonathan Barnard and Sam Yruegas are thanked for useful discussions. NCI and Intersect are acknowledged for generous allocations of computing time.


Publication Date



Inorganic Chemistry






10p. (p. 16500-16509)


American Chemical Society



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