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Analysis of the Aromaticity of Five-Membered HeterometallacyclesContaining Os, Ru, Rh, and Ir.
- Source :
-
Organometallics . Apr2014, Vol. 33 Issue 7, p1762-1773. 12p. - Publication Year :
- 2014
-
Abstract
- We study the molecular structureand aromaticity in a series ofexperimental and new in silico designed five-membered heterometallacycleswith general formula M(XC3H3)(PH3)2, where M = OsH3, OsCl3, OsCl2, RuCl2, RhCl2or IrCl2andX = NH, O, S, CH–, or CH+. The electrondelocalization of the five-membered rings in these complexes is analyzedusing the induced magnetic field, NICS, and MCI descriptors of aromaticity.Our results indicate that the five-membered rings in all complexeswith X = NH, O, S, and CH–have a low aromatic characterdenoted by nonintense diatropic behavior and low MCI values. Five-memberedrings in complexes with X = CH+are clearly paratropicand antiaromatic according to MCI values with the exception of M =OsCl3. The reason for this exception is discussed. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 02767333
- Volume :
- 33
- Issue :
- 7
- Database :
- Academic Search Index
- Journal :
- Organometallics
- Publication Type :
- Academic Journal
- Accession number :
- 95577040
- Full Text :
- https://doi.org/10.1021/om500119c