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Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene)
dc.creator | Malenov, Dušan P. | |
dc.creator | Veljković, Dušan Ž. | |
dc.creator | Hall, Michael B. | |
dc.creator | Brothers, Edward N. | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2019-02-05T11:50:53Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/2822 | |
dc.description.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. | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | |
dc.relation | Qatar National Research Fund (a member of the Qatar Foundation), Grant No. NPRP8-425-1-087. | |
dc.rights | restrictedAccess | |
dc.source | Physical Chemistry Chemical Physics | |
dc.subject | Aromatic-Aromatic Interactions | |
dc.subject | Potential-Energy Surfaces | |
dc.subject | Metal-Complexes | |
dc.subject | Benzene | |
dc.subject | Olefins | |
dc.subject | Purification | |
dc.subject | Dithiolenes | |
dc.subject | Copper(II) | |
dc.subject | Separation | |
dc.subject | Chemistry | |
dc.title | Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene) | |
dc.type | article | en |
dc.rights.license | ARR | |
dcterms.abstract | Халл, М.Б.; Маленов, Д.П.; Вељковић, Д.З.; Бротхерс, Е.Н.; Зарић, С.Д.; | |
dc.citation.volume | 21 | |
dc.citation.issue | 3 | |
dc.citation.spage | 1198 | |
dc.citation.epage | 1206 | |
dc.identifier.wos | 000456147000021 | |
dc.identifier.wos | 000456147000021 | |
dc.identifier.doi | 10.1039/c8cp06312e | |
dc.citation.rank | M21 | |
dc.description.other | Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/2927] | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-85060120494 |