کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9770215 1501942 2005 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Crystal and molecular structure of the 1:1 complex of 1-piperidineacetic acid with 2,6-dichloro-4-nitrophenol studied by X-ray diffraction and B3LYP calculation
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Crystal and molecular structure of the 1:1 complex of 1-piperidineacetic acid with 2,6-dichloro-4-nitrophenol studied by X-ray diffraction and B3LYP calculation
چکیده انگلیسی
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) Å, 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 O−⋯HO hydrogen bond of 2.469(2) Å. Two such complexes form a centrosymmetric dimer, (PAA·DCNP)2, in which the PAA moieties, as zwitterions, are joined by two N+-H⋯O hydrogen bonds of 2.869(2) Å, around the symmetry center. The intermolecular C-H⋯O contacts and the intramolecular N+⋯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-H⋯O hydrogen bonds are longer, while the N+-H⋯O ones are shorter than in the crystal.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 741, Issues 1–3, 2 May 2005, Pages 115-120
نویسندگان
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