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Taming the Antiferromagnetic Beast: Computational Design of Ultrashort Mn−Mn Bonds Stabilized by N-Heterocyclic Carbenes

Francisco, Marcos A. S., Fantuzzi, Felipe, Cardozo, Thiago M., Esteves, Pierre M., Engels, Bernd, Oliveira, Ricardo R. (2021) Taming the Antiferromagnetic Beast: Computational Design of Ultrashort Mn−Mn Bonds Stabilized by N-Heterocyclic Carbenes. Chemistry - A European Journal, 27 (47). pp. 12126-12136. ISSN 0947-6539. E-ISSN 1521-3765. (doi:10.1002/chem.202101116) (KAR id:96296)

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The development of complexes featuring low-valent, multiply bonded metal centers is an exciting field with several potential applications. In this work, we describe the design principles and extensive computational investigation of new organometallic platforms featuring the elusive manganese-manganese bond stabilized by experimentally realized N-heterocyclic carbenes (NHCs). By using DFT computations benchmarked against multireference calculations, as well as MO- and VB-based bonding analyses, we could disentangle the various electronic and structural effects contributing to the thermodynamic and kinetic stability, as well as the experimental feasibility, of the systems. In particular, we explored the nature of the metal-carbene interaction and the role of the ancillary η6 coordination to the generation of Mn2 systems featuring ultrashort metal-metal bonds, closed-shell singlet multiplicities, and positive adiabatic singlet-triplet gaps. Our analysis identifies two distinct classes of viable synthetic targets, whose electrostructural properties are thoroughly investigated.

Item Type: Article
DOI/Identification number: 10.1002/chem.202101116
Subjects: Q Science > QD Chemistry
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Depositing User: Felipe Fantuzzi
Date Deposited: 18 Aug 2022 09:58 UTC
Last Modified: 19 Aug 2022 10:06 UTC
Resource URI: (The current URI for this page, for reference purposes)
Francisco, Marcos A. S.:
Fantuzzi, Felipe:
Cardozo, Thiago M.:
Esteves, Pierre M.:
Engels, Bernd:
Oliveira, Ricardo R.:
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