Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene)
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AuthorsMalenov, Dušan P.
Veljković, Dušan Ž.
Hall, Michael B.
Brothers, Edward N.
Zarić, Snežana D.
Article (Published version)
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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. © 2018 the Owner Societies.
Keywords:Aromatic-Aromatic Interactions / Potential-Energy Surfaces / Metal-Complexes / Benzene / Olefins / Purification / Dithiolenes / Copper(II) / Separation / Chemistry
Source:Physical Chemistry Chemical Physics, 2019, 21, 3, 1198-1206
- Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)
- Qatar National Research Fund (a member of the Qatar Foundation), Grant No. NPRP8-425-1-087.
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/2927