Influence of chelate ring type on chelate–chelate and chelate–aryl stacking: the case of nickel bis(dithiolene)

Literature Information

Publication Date 2018-11-28
DOI 10.1039/C8CP06312E
Impact Factor 3.676
Authors

Dušan Ž. Veljković, Michael B. Hall, Edward N. Brothers


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Abstract

Chelate–aryl and chelate–chelate stacking interactions of nickel bis(dithiolene) were studied at the CCSD(T)/CBS and DFT levels. The strongest chelate–aryl stacking interaction between nickel bis(dithiolene) and benzene has a CCSD(T)/CBS stacking energy of −5.60 kcal mol−1. The strongest chelate–chelate stacking interactions between two nickel bis(dithiolenes) has a CCSD(T)/CBS stacking energy of −10.34 kcal mol−1. The most stable chelate–aryl stacking has the benzene center above the nickel atom, while the most stable chelate–chelate dithiolene stacking has the chelate center above the nickel atom. Comparison of chelate–aryl stacking interactions of dithiolene and acac-type nickel chelate shows similar strength. However, chelate–chelate stacking is stronger for dithiolene nickel chelate than for acac-type nickel chelate, which has a CCSD(T)/CBS interaction energy of −9.50 kcal mol−1.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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