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

Malenov, Dušan P.; Veljković, Dušan Ž.; Hall, Michael B.; Brothers, Edward N.; Zarić, Snežana D.

doi:10.1039/c8cp06312e

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2019

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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. © 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

Funding / 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

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TY  - 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 . .