Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene)
Само за регистроване кориснике
2019
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
Aromatic-Aromatic Interactions / Potential-Energy Surfaces / Metal-Complexes / Benzene / Olefins / Purification / Dithiolenes / Copper(II) / Separation / ChemistryИзвор:
Physical Chemistry Chemical Physics, 2019, 21, 3, 1198-1206Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
- Qatar National Research Fund (a member of the Qatar Foundation), Grant No. NPRP8-425-1-087.
Напомена:
- 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
Колекције
Институција/група
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 . .