Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9770215 | Journal of Molecular Structure | 2005 | 6 Pages |
Abstract
Crystal structure of the 1:1 complex of 1-piperidineacetic acid (PAA) with 2,6-dichloro-4-nitrophenol (DCNP) has been solved by X-ray diffraction. The crystals are triclinic, space group P1¯ with a=7.609(2), b=9.456(2), c=11.206(2) Ã
, α=103.77(3)°, β=103.21(3)°, γ=96.48(3)°, Z=2 and R=0.0378. PAA is linked with DCNP through the Oââ¯HO hydrogen bond of 2.469(2) Ã
. Two such complexes form a centrosymmetric dimer, (PAA·DCNP)2, in which the PAA moieties, as zwitterions, are joined by two N+-Hâ¯O hydrogen bonds of 2.869(2) Ã
, around the symmetry center. The intermolecular C-Hâ¯O contacts and the intramolecular N+â¯O electrostatic interactions consolidate the crystal lattice. In the isolated dimer molecule, (PAA·DCNP)2, as predicted by the B3LYP/6-31G(d,p) method, the O-Hâ¯O hydrogen bonds are longer, while the N+-Hâ¯O ones are shorter than in the crystal.
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Authors
Z. Dega-Szafran, G. Dutkiewicz, Z. Kosturkiewicz, M. Petryna, M. Szafran,