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Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis

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Abstract

Chemical bonding in a set of six cuprous complexes with simple nitriles (CN, HNC, HCN, CH3NC, and CH3CN) is investigated by means of a recently devised analysis scheme framed in density-functional theory and quantitatively singling out concurrent charge flows such as σ donation and π backdonation. The results of our analysis are comparatively assessed against qualitative models for charge redistribution based on the popular concepts of octet rule and resonance structures, and the relative importance of different charge-flow channels relating to σ donation, π back-donation, polarization, and hyperconjugation is discussed on a quantitative basis.

Graphical abstract: Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis

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Article information


Submitted
20 Mar 2020
Accepted
17 Jun 2020
First published
19 Jun 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis

S. Potenti, L. Paoloni, S. Nandi, M. Fusè, V. Barone and S. Rampino, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP01536A

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