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Structural, spectroscopic and theoretical studies of short OHO hydrogen bonds in 2:1 complexes of 1-methyl-6-oxyquinolinium betaine with mineral acids

✍ Scribed by P. Barczyński; A. Komasa; M. Ratajczak-Sitarz; A. Katrusiak; Z. Dega-Szafran; M. Szafran

Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
652 KB
Volume
984
Category
Article
ISSN
0022-2860

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✦ Synopsis

Bis(1-methyl-6-oxyquinolinium) hydroiodide, (6QB) 2 HI (1), has been characterized by X-ray diffraction, B3LYP calculations, FTIR and NMR spectroscopy. The complex crystallizes in triclinic P 1 space group. A pair of 6QB molecules is bridged by the OÁHÁO hydrogen bond of 2.450(2) Å. The anion I -electrostatically interacts with both positively charged nitrogen atoms of the neighboring 6QB molecules. The isolated entities of the complex were analyzed at the B3LYP/6-311G(d,p) level of theory in order to determine the influence of counter ions (X À = I À , Br À , Cl À and ClO À 4 ) on the hydrogen bond in (6QB) 2 HX (2-5). The FTIR spectra of (6QB) 2 HI and (6QB) 2 HClO 4 show a broad and intense absorption in the 1500-400 cm À1 region, typical for short hydrogen bonds. Both 1 H and 13 C chemical shifts depend on the acid-base stoichiometry and counter ions.

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## Abstract The ligand __N,N′__‐bis(6‐methyl‐2‐pyridylmethyl)‐__N,N′__‐bis(2‐pyridylmethyl)ethane‐1,2‐diamine (L~6~^2^2M) has allowed to prepare the new Fe^II^ complex [(L~6~^2^2M)FeCl~2~] (1), and to compare its structural and spectroscopic characteristics with [(L~6~^2^2M)FeCl]PF~6~ (2). The mole