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- W1986554443 abstract "Abstract N , N ′-Dimethylpiperazine mono-betaine ( N -carboxymethyl- N , N ′-dimethylpiperazinium inner salt, MBPZ) forms a crystalline complex with two molecules of 3-iodobenzoic acid (3IBA). The complex crystallizes as a monohydrate, MBPZ(3IBA) 2 H 2 O. The complex has been characterized by X-ray diffraction and FTIR, Raman, 1 H and 13 C NMR spectroscopies. The crystals are monoclinic, space group P 2 1 / c , with a = 6.7810(17), b = 38.391(4), c = 10.0542(16) A, β = 90.024(18)°. The piperazinium ring has a chair conformation with the N + CH 2 COO − substituent in the axial and both methyl groups in the equatorial positions. The 3IBA molecules interact with the carboxylate group of N + CH 2 COO − and N ′ atom through the O–H···O and O–H···N hydrogen bonds of the lengths 2.550 and 2.695 A. The water molecules link MBPZ(3IBA) 2 complexes by the O–H···OOCCH 2 N + hydrogen bonds of 2.850 and 2.793 A into infinite chains. The MBPZ(3XBA) 2 H 2 O (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 CH 2 COO − substituent have lower energies than these with the equatorial CH 2 COO − one. The bands at 3433, 2790, 2450, 1915 cm −1 assigned to the ν(OH) vibration of the various hydrogen bonds, and two bands attributed to the ν(C O) (1680 cm −1 ) and ν as (COO) (1660 cm −1 ) vibrations in the FTIR spectrum confirm the structure of the title complex. The 1 H– 13 C HMBC spectrum has been analyzed in order to assign the carbon-13 chemical shifts." @default.
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- W1986554443 date "2008-03-01" @default.
- W1986554443 modified "2023-09-27" @default.
- W1986554443 title "N,N′-Dimethylpiperazine mono-betaine complex with two molecules of 3-iodobenzoic acid and water studied by X-ray diffraction, DFT, FTIR and NMR methods" @default.
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- W1986554443 doi "https://doi.org/10.1016/j.molstruc.2007.05.044" @default.
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