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Superalkali ligands as a building block for aromatic trinuclear Cu(i)–NHC complexes

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Abstract

Imidazole and benz-imidazole based different NHC ligands have been designed to synthesize a Cu(I)@NHC complex. Calculated vertical electron affinity suggests that all the ligands belong to a special type of molecule, superalkali, and shows a very good non linear optical activity. All of them form Cu(I)@NHC complexes having a trinuclear Cu3 core. Canonical Molecular Orbital contribution towards nucleus-independent chemical shift values suggest that the Cu3 ring is both σ- and π-aromatic. Aromaticity and other reactivity parameters like electrophilicity and hardness change with different ligand environments. It has been found that pyrazine based NHC synthesizes a more reactive complex than pyridine. Natural localized molecular orbitals of these complexes suggest that they have sp2 hybridization like BH3.

Graphical abstract: Superalkali ligands as a building block for aromatic trinuclear Cu(i)–NHC complexes

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Publication details

The article was received on 15 Jul 2019, accepted on 18 Sep 2019 and first published on 18 Sep 2019


Article type: Research Article
DOI: 10.1039/C9QI00873J
Inorg. Chem. Front., 2019, Advance Article

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    Superalkali ligands as a building block for aromatic trinuclear Cu(I)–NHC complexes

    R. Parida, S. Das, L. J. Karas, J. I. Wu, G. Roymahapatra and S. Giri, Inorg. Chem. Front., 2019, Advance Article , DOI: 10.1039/C9QI00873J

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