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What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement
dc.creator | Ninković, Dragan | |
dc.creator | Blagojević Filipović, Jelena P. | |
dc.creator | Hall, Michael B. | |
dc.creator | Brothers, Edward N. | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2020-05-26T09:20:41Z | |
dc.date.available | 2020-05-26T09:20:41Z | |
dc.date.issued | 2020 | |
dc.identifier.issn | 2374-7943 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/3946 | |
dc.description.abstract | High-level ab initio calculations show that the most stable stacking for benzene-cyclohexane is 17% stronger than that for benzene-benzene. However, as these systems are displaced horizontally the benzene-benzene attraction retains its strength. At a displacement of 5.0 Å, the benzene-benzene attraction is still ∼70% of its maximum strength, while benzene-cyclohexane attraction has fallen to ∼40% of its maximum strength. Alternatively, the radius of attraction (>2.0 kcal/mol) for benzene-benzene is 250% larger than that for benzene-cyclohexane. Thus, at relatively large distances aromatic rings can recognize each other, a phenomenon that helps explain their importance in protein folding and supramolecular structures. | sr |
dc.language.iso | en | sr |
dc.publisher | American Chemical Society | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | sr |
dc.relation | Welch Foundation, Grant A-0648, and the National Science Foundation, Grant CHE-1664866. | sr |
dc.rights | openAccess | sr |
dc.source | ACS Central Science | sr |
dc.subject | Aromatization | sr |
dc.subject | Calculations | sr |
dc.subject | Cyclohexane | sr |
dc.subject | Aromatic rings | sr |
dc.subject | Aromatic-aromatic interactions | sr |
dc.subject | High-level ab initio calculations | sr |
dc.subject | Horizontal displacements | sr |
dc.subject | Maximum strength | sr |
dc.subject | Supramolecular structure | sr |
dc.subject | Benzene | sr |
dc.title | What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement | sr |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dcterms.abstract | Нинковић, Драган Б.; Благојевић Филиповић, Јелена П.; Бротхерс, Едwард Н.; Халл, Мицхаел Б.; Зарић, Снежана Д.; | |
dc.citation.volume | 6 | |
dc.citation.issue | 3 | |
dc.citation.spage | 420 | |
dc.citation.epage | 425 | |
dc.identifier.wos | 000521935600015 | |
dc.identifier.doi | 10.1021/acscentsci.0c00005 | |
dc.citation.rank | aM21~ | |
dc.type.version | publishedVersion | sr |
dc.identifier.scopus | 2-s2.0-85081207631 | |
dc.identifier.fulltext | https://cherry.chem.bg.ac.rs/bitstream/id/17079/What_Is_Special_pub_2020.pdf |