کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411127 | 1501847 | 2010 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Crystal and molecular structure of the quinuclidine betaine with p-hydroxybenzoic acid complex studied by X-ray diffraction, DFT, FTIR, and NMR methods
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
Quinuclidine betaine (1-carboxymethyl-1-azabicyclo[2.2.2]octane inner salt, QNB) forms a complex with p-hydroxybenzoic acid (HBA) at the 1:1 ratio. The crystals are triclinic, space group P1¯, with two symmetry non-equivalent QNB·HBA complexes linked by a sequence of four O-H···O hydrogen bonds into a zigzag chain. Both oxygen atoms of the carboxylate groups of two QNB are linked with two HBA molecules through the COO···HOOC hydrogen bonds of 2.561(2), and 2.556(2) Ã
, and the COO···HO hydrogen bonds of 2.609(2) and 2.687(2) Ã
. A trio ABC band at ca. 2800, 2550, 1910Â cmâ1 observed in the FTIR spectrum is characteristic of a medium-strong hydrogen bond in carboxylic acids. The second-derivative IR spectrum confirms the presence of two non-equivalent CO and two COO groups. The molecular structures of the 1:1 and 2:2 complexes have been optimized by the B3LYP/6-31G(d,p) approach. The experimental and predicted, by GIAO/B3LYP/6-31G(d,p), 1H and 13C chemical shifts correlate linearly.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 967, Issues 1â3, 1 April 2010, Pages 80-88
Journal: Journal of Molecular Structure - Volume 967, Issues 1â3, 1 April 2010, Pages 80-88
نویسندگان
Z. Dega-Szafran, A. Katrusiak, M. Szafran,