Приказ основних података о документу

dc.creatorPetkovic-Benazzouz, Marija M.
dc.creatorRakic, Aleksandra A.
dc.creatorTrišović, Nemanja
dc.creatorZaric, Bozidarka L.
dc.creatorJanjic, Goran
dc.date.accessioned2022-03-04T11:19:02Z
dc.date.available2022-03-04T11:19:02Z
dc.date.issued2021
dc.identifier.issn1528-7483
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/4835
dc.description.abstractCoordination 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 C-6-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 pi-system (F/pi - and C-H/pi 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.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200017/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200135/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200146/RS//
dc.rightsrestrictedAccess
dc.sourceCrystal Growth & Design
dc.titleSupramolecular Perspective of Coordination Effects on Fluorine Interactionsen
dc.typearticle
dc.rights.licenseARR
dc.citation.epage6142
dc.citation.issue11
dc.citation.other21(11): 6129-6142
dc.citation.rankM21
dc.citation.spage6129
dc.citation.volume21
dc.identifier.doi10.1021/acs.cgd.1c00584
dc.identifier.scopus2-s2.0-85117466245
dc.identifier.wos000715841000014
dc.type.versionpublishedVersion


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Приказ основних података о документу