Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 21, Issue 3, Pages 1198-1206Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp06312e
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Funding
- Ministry of Science, Education and Technological Development of the Republic of Serbia [172065]
- Qatar National Research Fund (a member of the Qatar Foundation) [NPRP8-425-1-087]
- Qatar Foundation for Education, Science and Community Development
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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).
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