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Unprecedented .pi. ... .pi. interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations
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SYSNO ASEP 0363269 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Unprecedented .pi. ... .pi. interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations Author(s) Dutta, A. (IN)
Jana, A. D. (IN)
Gangopadhyay, S. (IN)
Das, K. K. (IN)
Marek, J. (CZ)
Marek, R. (CZ)
Brus, Jiří (UMCH-V) RID, ORCID
Ali, M. (IN)Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 13, č. 35 (2011), s. 15845-15853Number of pages 9 s. Language eng - English Country GB - United Kingdom Keywords X-Ray diffraction ; ss-NMR ; DFT Subject RIV CD - Macromolecular Chemistry CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000294167700015 DOI 10.1039/c1cp21047e Annotation A combination of a single crystal X-ray diffraction study and density functional theory calculations has been applied to a bidentate Schiff base compound to elucidate different cooperative non-covalent interactions involved in the stabilization of the keto form over the enol one in the solid state. The single crystal X-ray structure reveals a remarkable supramolecular assembly of the keto form through a cyclic hydrogen bonded dimeric motif. The most interesting feature in the supramolecular assembly is the formation of a ‘dimer of dimer’ motif by π π, CH π and N O/O O interactions in which the π π interaction involving the aromatic phenyl ring and the intramolecularly hydrogen bonded pseudo-aromatic ring of the keto form lying just above or below the phenyl ring of the other dimer seems to be unprecidented. The optimized geometry of the hydrogen bonded dimeric motif of the keto form has been obtained by DFT calculations and agrees very well with that found within the crystalline state. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2012
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