Počet záznamů: 1

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

  1. 1.
    0363269 - UMCH-V 2012 RIV GB eng J - Článek v odborném periodiku
    Dutta, A. - Jana, A. D. - Gangopadhyay, S. - Das, K. K. - Marek, J. - Marek, R. - Brus, Jiří - Ali, M.
    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.
    Physical Chemistry Chemical Physics. Roč. 13, č. 35 (2011), s. 15845-15853 ISSN 1463-9076
    Výzkumný záměr: CEZ:AV0Z40500505
    Klíčová slova: X-Ray diffraction * ss-NMR * DFT
    Kód oboru RIV: CD - Makromolekulární chemie
    Impakt faktor: 3.573, rok: 2011

    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.
    Trvalý link: http://hdl.handle.net/11104/0199264