کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1407149 | 1501888 | 2008 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
N,Nâ²-Dimethylpiperazine mono-betaine complex with two molecules of 3-iodobenzoic acid and water 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
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
N,Nâ²-Dimethylpiperazine mono-betaine (N-carboxymethyl-N,Nâ²-dimethylpiperazinium inner salt, MBPZ) forms a crystalline complex with two molecules of 3-iodobenzoic acid (3IBA). The complex crystallizes as a monohydrate, MBPZ(3IBA)2H2O. The complex has been characterized by X-ray diffraction and FTIR, Raman, 1H and 13C NMR spectroscopies. The crystals are monoclinic, space group P21/c, with a = 6.7810(17), b = 38.391(4), c = 10.0542(16) Ã
, β = 90.024(18)°. The piperazinium ring has a chair conformation with the N+CH2COOâ substituent in the axial and both methyl groups in the equatorial positions. The 3IBA molecules interact with the carboxylate group of N+CH2COOâ and Nâ² atom through the O-H···O and O-H···N hydrogen bonds of the lengths 2.550 and 2.695 Ã
. The water molecules link MBPZ(3IBA)2 complexes by the O-H···OOCCH2N+ hydrogen bonds of 2.850 and 2.793 Ã
into infinite chains. The MBPZ(3XBA)2H2O (X = I, Br, Cl), MBPZ(3IBA)2 complexes and MBPZ have been analyzed by the B3LYP/MidiX level of theory. The conformers with the axial CH2COOâ substituent have lower energies than these with the equatorial CH2COOâ one. The bands at 3433, 2790, 2450, 1915 cmâ1 assigned to the ν(OH) vibration of the various hydrogen bonds, and two bands attributed to the ν(CO) (1680 cmâ1) and νas(COO) (1660 cmâ1) vibrations in the FTIR spectrum confirm the structure of the title complex. The 1H-13C HMBC spectrum has been analyzed in order to assign the carbon-13 chemical shifts.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 875, Issues 1â3, 17 March 2008, Pages 577-586
Journal: Journal of Molecular Structure - Volume 875, Issues 1â3, 17 March 2008, Pages 577-586
نویسندگان
Z. Dega-Szafran, A. Katrusiak, M. Szafran,