VinaR - Repository of the Vinča Nuclear Institute
    • English
    • Српски
    • Српски (Serbia)
  • English 
    • English
    • Serbian (Cyrilic)
    • Serbian (Latin)
  • Login
View Item 
  •   Vinar
  • Vinča
  • WoS Import
  • View Item
  •   Vinar
  • Vinča
  • WoS Import
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

C-H center dot center dot center dot pi interactions in the metal-porphyrin complexes with chelate ring as the H acceptor

No Thumbnail
Authors
Medakovic, VB
Milcic, MK
Bogdanović, Goran A.
Zaric, SD
Article
Metadata
Show full item record
Abstract
Specific 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 biom...olecules with metalo porphyrins. (C) 2004 Elsevier Inc. All rights reserved.

Keywords:
C-H center dot center dot center dot pi imeractions / chelate ring / metalo porphyrins / DFT
Source:
Journal of Inorganic Biochemistry, 2004, 98, 11, 1867-1873

DOI: 10.1016/j.jinorgbio.2004.08.012

ISSN: 0162-0134

PubMed: 15522414

WoS: 000224717700022

Scopus: 2-s2.0-7544219807
[ Google Scholar ]
59
56
URI
http://vinar.vin.bg.ac.rs/handle/123456789/2818
Collections
  • WoS Import
Institution
Vinča

Related items

Showing items related by title, author, creator and subject.

  • Experimental charge density evidence for the existence of high polarizability of the electron density of the free electron pairs on the sulfur atom of the thioureido group, NH-C(S)-NH2, induced by N-H center dot center dot center dot S and C-H center dot center dot center dot S interactions 

    Novaković, Slađana B.; Fraisse, Bernard; Bogdanović, Goran A.; Spasojević-de Bire, Anne (Crystal Growth and Design, 2007)
  • Synthesis, characterization and crystal structure of Cu(II) complex with a diimine-dioxime ligand, [Cu-2(LH)(2)](ClO4)(2). Influence of the weak Cu center dot center dot center dot O(perchlorate) interaction on the structure of the Cu2N2O2 metallocycle 

    Mirković, Marija D.; Nikolić, Nadežda S.; Mijin, Dušan Ž.; Ivic, Milka Avramov; Kapor, Agnes; Tomić, Zoran D. (Journal of the Serbian Chemical Society, 2014)
  • Intramolecular C-H center dot center dot center dot pi interactions in metal-porphyrin complexes 

    Bogdanović, Goran A.; Medakovic, V; Milcic, MK; Zaric, SD (International Journal of Molecular Sciences, 2004)

DSpace software copyright © 2002-2015  DuraSpace
About VinaR - Repository of the Vinča Institute of Nuclear Sciences | Send Feedback

OpenAIRERCUB
 

 

All of DSpaceInstitutionsAuthorsTitlesSubjectsThis institutionAuthorsTitlesSubjects

Statistics

View Usage Statistics

DSpace software copyright © 2002-2015  DuraSpace
About VinaR - Repository of the Vinča Institute of Nuclear Sciences | Send Feedback

OpenAIRERCUB