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

Literature Information

Publication Date 2020-06-19
DOI 10.1039/D0CP01536A
Impact Factor 3.676
Authors

Simone Potenti, Lorenzo Paoloni, Surajit Nandi, Marco Fusè


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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.

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Contents pages

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DOI: 10.1039/JA99308BX027

Front cover

Other

DOI: 10.1039/JA99106FX013

Atomic Spectrometry Update—Environmental Analysis

Review Article

DOI: 10.1039/JA991060001R

Diary of conferences and courses

Other

DOI: 10.1039/JA993080023N

Back matter

Other

DOI: 10.1039/JA99005BP023

Atomic Spectrometry Update—Environmental Analysis

Review Article

DOI: 10.1039/JA993080001R

Front cover

Other

DOI: 10.1039/JA99308FX015

Atomic Spectrometry Update References

Paper

DOI: 10.1039/JA993080239R

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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