Experimental and quantum chemical studies of anionic analogues of N-heterocyclic carbenesElectronic supplementary information (ESI) available: Additional synthetic and characterizing data; details of DFT calculations; CIFs for all crystal structures. CCDC 18384441838456. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c8dt01661e

Experimental and quantum chemical studies of anionic analogues of N-heterocyclic... A combination of quantum chemical and synthetic/crystallographic methods have been employed to probe electronic structure in two series of anionic ligands related to the well known N-heterocyclic carbene (NHC) class of donor. Analyses of (i) the respective frontier orbital energies/compositions for the free ligands and the results of ETS-NOCV studies of the bonding in model group 11 complexes; and (ii) the structural metrics for (new) linear gold(i) compounds, have been used to probe the bonding in complexes of NHC ligands which incorporate a backbone-appended weakly-coordinating anion component (WCA-NHCs) and in systems featuring the isoelectronic (formally anionic) diazaborolyl ligand family. Key findings are that WCA-NHC ligands in which the anionic component is attached to the ligand heterocycle via a methylene (CH2) spacer offer electronic (and steric) properties which are largely unperturbed from their simple NHC counterparts, while diazaborolyl donors (in which the negative charge is formally located at the boron donor atom) offer significantly stronger -donation and a very high trans influence. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Dalton Transactions Royal Society of Chemistry

Experimental and quantum chemical studies of anionic analogues of N-heterocyclic carbenesElectronic supplementary information (ESI) available: Additional synthetic and characterizing data; details of DFT calculations; CIFs for all crystal structures. CCDC 18384441838456. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c8dt01661e

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Publisher
Royal Society of Chemistry
Copyright
This journal is © The Royal Society of Chemistry
ISSN
1477-9226
eISSN
1477-9234
D.O.I.
10.1039/c8dt01661e
Publisher site
See Article on Publisher Site

Abstract

A combination of quantum chemical and synthetic/crystallographic methods have been employed to probe electronic structure in two series of anionic ligands related to the well known N-heterocyclic carbene (NHC) class of donor. Analyses of (i) the respective frontier orbital energies/compositions for the free ligands and the results of ETS-NOCV studies of the bonding in model group 11 complexes; and (ii) the structural metrics for (new) linear gold(i) compounds, have been used to probe the bonding in complexes of NHC ligands which incorporate a backbone-appended weakly-coordinating anion component (WCA-NHCs) and in systems featuring the isoelectronic (formally anionic) diazaborolyl ligand family. Key findings are that WCA-NHC ligands in which the anionic component is attached to the ligand heterocycle via a methylene (CH2) spacer offer electronic (and steric) properties which are largely unperturbed from their simple NHC counterparts, while diazaborolyl donors (in which the negative charge is formally located at the boron donor atom) offer significantly stronger -donation and a very high trans influence.

Journal

Dalton TransactionsRoyal Society of Chemistry

Published: May 21, 2018

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