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dc.creatorMedakovic, VB
dc.creatorMilcic, MK
dc.creatorBogdanović, Goran A.
dc.creatorZaric, SD
dc.date.accessioned2018-03-01T19:32:05Z
dc.date.available2018-03-01T19:32:05Z
dc.date.issued2004
dc.identifier.issn0162-0134 (print)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/2818
dc.description.abstractSpecific C-H(...)pi interactions with the pi-system of porphyrinato chelate ring were found in crystal structures of transition metal complexes from the Cambridge Structural Database and statistical analysis of geometrical parameters for intramolecular and intermolecular interactions was done. By density functional theory calculations on a model system it was evaluated that an interaction energy is above 1.5 kcal/mol and that the strongest interaction occurs when the distance between hydrogen atom and the center of the chelate ring is 2.6 Angstrom. This prediction is in good agreement with the distances for intermolecular interactions found in the crystal structures. In many cases the intramolecular interaction distances are much shorter than 2.6 Angstrom, and these short distances are caused by geometrical constrains. The C-H(...)pi interactions with chelate ring of porphyrinato ligand can influence the structure, contribute to its stability, and play some role in the function of biomolecules with metalo porphyrins. (C) 2004 Elsevier Inc. All rights reserved.en
dc.rightsrestrictedAccessen
dc.sourceJournal of Inorganic Biochemistryen
dc.subjectC-H center dot center dot center dot pi imeractionsen
dc.subjectchelate ringen
dc.subjectmetalo porphyrinsen
dc.subjectDFTen
dc.titleC-H center dot center dot center dot pi interactions in the metal-porphyrin complexes with chelate ring as the H acceptoren
dc.typearticleen
dcterms.abstractМедаковиц, ВБ; Милциц, МК; Богдановић Горан; Зариц, СД;
dc.citation.volume98
dc.citation.issue11
dc.citation.spage1867
dc.citation.epage1873
dc.identifier.wos000224717700022
dc.identifier.doi10.1016/j.jinorgbio.2004.08.012
dc.citation.rankM21
dc.identifier.pmid15522414
dc.identifier.scopus2-s2.0-7544219807


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