کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1404589 | 1501919 | 2006 | 14 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure of 3-hydroxy-3-phenyl-pyrido[2,1-c][1,4]dihydrooxazinium bromide studied by X-ray, FTIR, 1H, 13C and 15N NMR, and DFT methods
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
2-Hydroxymethyl-pyridine with phenacyl bromide gives 3-hydroxy-3-phenyl-pyrido[2,1-c][1,4]dihydrooxazinium bromide (1). Its structure in crystal was determined by X-ray diffraction and confirmed by FTIR spectra and B3LYP calculations. In DMSO and D2O solutions, this compound exists in equilibrium mixtures with N-phenacyl-2-hydroxymethyl-pyridinium bromide (2). The equilibrium mixture was proved by FTIR, 1H, 13C and 15N NMR spectra. Correlations between the experimental 1H and 13C NMR chemical shifts for 1 and 2 and GIAO/B3LYP/6-31G(d,p) calculated magnetic isotropic shielding tensors (Ï), δexp=a+bÏcal, are reported. A good linear relationship between the experimental and calculated data was obtained only for carbons.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 792â793, 3 July 2006, Pages 36-49
Journal: Journal of Molecular Structure - Volumes 792â793, 3 July 2006, Pages 36-49
نویسندگان
MirosÅaw Szafran, Barbara Nowak-Wydra, Andrzej Katrusiak, Zofia Dega-Szafran,