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Supramolecular Perspective of Coordination Effects on Fluorine Interactions
dc.creator | Petković-Benazzouz, Marija M. | |
dc.creator | Rakić, Aleksandra | |
dc.creator | Trišović, Nemanja | |
dc.creator | Zarić, Božidarka | |
dc.creator | Janjić, Goran | |
dc.date.accessioned | 2023-12-24T14:09:21Z | |
dc.date.available | 2023-12-24T14:09:21Z | |
dc.date.issued | 2021 | |
dc.identifier.issn | 1528-7483 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/7120 | |
dc.description.abstract | Coordination effects have been considered through the most common interactions in the crystal structures of fluoro compounds (C–H/F and F/F interactions). The supramolecular profile of these effects is based on quantum-chemical calculations for the assessment of the interaction strength and electrostatic potential maps, which provide a qualitative insight into the examined effect. Coordination of aliphatic fluorides leads to an increase of the negative potential of the F atoms, and, hence, an increase in the hydrogen-bonding acceptor ability (strengthening of C–H/F interactions) and a weakening of the F/F interactions, due to an increase in repulsive interactions between the F atoms. There is no significant change in the potential of the F atoms due to coordination of C6-aromatic fluorides, as in the case of aliphatic ones. This results in slight changes in the strengths of the C–H/F and F/F interactions (coupled with parallel interaction at large offsets, PILO), in a noticeable enhancement of stacking interactions, as well as in a significant enhancement of interactions involving the π-system (F/π and C–H/π interactions). It has also been shown that a decrease in the charge of the metal ions leads to a decrease in the negative potential of the F atom and also that the nature of the metal ion has a significant influence on the value of the potential of the F atoms. | sr |
dc.language.iso | en | sr |
dc.publisher | American Chemical Society (ACS) | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200017/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200135/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200146/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200162/RS// | sr |
dc.rights | restrictedAccess | sr |
dc.source | Crystal Growth and Design | sr |
dc.subject | Crystal structure | sr |
dc.subject | Fluorine | sr |
dc.subject | interaction energies | sr |
dc.subject | noncovalent interactions | sr |
dc.subject | coordination | sr |
dc.title | Supramolecular Perspective of Coordination Effects on Fluorine Interactions | sr |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dc.citation.volume | 21 | |
dc.citation.volume | 6142 | |
dc.citation.issue | 11 | |
dc.citation.spage | 6129 | |
dc.citation.rank | M21 | |
dc.identifier.doi | 10.1021/acs.cgd.1c00584 | |
dc.identifier.scopus | 2-s2.0-85117466245 | |
dc.identifier.wos | 000715841000014 | |
dc.type.version | publishedVersion | sr |