La Trobe
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

Download (807.4 kB)
journal contribution
posted on 30.04.2021, 03:35 by Lorenzo Romeo, Aishvaryadeep Kaur, David Wilson, Caleb Martin, Jason 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. +

Funding

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.

History

Publication Date

01/01/2019

Journal

Inorganic Chemistry

Volume

58

Issue

24

Pagination

10p. (p. 16500-16509)

Publisher

American Chemical Society

ISSN

0020-1669

Rights Statement

The Author reserves all moral rights over the deposited text and must be credited if any re-use occurs. Documents deposited in OPAL are the Open Access versions of outputs published elsewhere. Changes resulting from the publishing process may therefore not be reflected in this document. The final published version may be obtained via the publisher’s DOI. Please note that additional copyright and access restrictions may apply to the published version.