Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene)
Authorized Users Only
2019
Authors
Malenov, Dušan P.
Veljković, Dušan Ž.

Hall, Michael B.

Brothers, Edward N.

Zarić, Snežana D.

Article (Published version)

Metadata
Show full item recordAbstract
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 / ChemistrySource:
Physical Chemistry Chemical Physics, 2019, 21, 3, 1198-1206Funding / projects:
- 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.
Note:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/2927
DOI: 10.1039/c8cp06312e
ISSN: 1463-9076
WoS: 000456147000021
Scopus: 2-s2.0-85060120494
Collections
Institution/Community
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Malenov, Dušan P. AU - Veljković, Dušan Ž. AU - Hall, Michael B. AU - Brothers, Edward N. AU - Zarić, Snežana D. PY - 2019 UR - https://cherry.chem.bg.ac.rs/handle/123456789/2822 AB - 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. T2 - Physical Chemistry Chemical Physics T1 - Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene) VL - 21 IS - 3 SP - 1198 EP - 1206 DO - 10.1039/c8cp06312e ER -
@article{ author = "Malenov, Dušan P. and Veljković, Dušan Ž. and Hall, Michael B. and Brothers, Edward N. and Zarić, Snežana D.", year = "2019", 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. © 2018 the Owner Societies.", journal = "Physical Chemistry Chemical Physics", title = "Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene)", volume = "21", number = "3", pages = "1198-1206", doi = "10.1039/c8cp06312e" }
Malenov, D. P., Veljković, D. Ž., Hall, M. B., Brothers, E. N.,& Zarić, S. D.. (2019). Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene). in Physical Chemistry Chemical Physics, 21(3), 1198-1206. https://doi.org/10.1039/c8cp06312e
Malenov DP, Veljković DŽ, Hall MB, Brothers EN, Zarić SD. Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene). in Physical Chemistry Chemical Physics. 2019;21(3):1198-1206. doi:10.1039/c8cp06312e .
Malenov, Dušan P., Veljković, Dušan Ž., Hall, Michael B., Brothers, Edward N., Zarić, Snežana D., "Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene)" in Physical Chemistry Chemical Physics, 21, no. 3 (2019):1198-1206, https://doi.org/10.1039/c8cp06312e . .