کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411602 | 1501868 | 2009 | 6 صفحه PDF | دانلود رایگان |

Crystal structure of the 1:1 complex of 1,4-dimethylpiperazine di-betaine (1,4-dimethyl-1,4-dicarboxymethylpiperazinium, inner salt, DBPZ) with meso-tartaric acid (meso-TA) has been determined by X-ray diffraction. The crystals are triclinic, space group P 1¯. meso-TA and DBPZ are linked by the COOH···OOC hydrogen bonds of 2.536(2) Å into infinite chains, which are interconnected through the OH···OC hydrogen bonds of 2.693(2) Å. The molecules of DBPZ·meso-TA complex are located on two independent inversion centers, but the crystal is nearly isostructural with the chiral complex of l-tartaric acid [(+)TA] with DBPZ (triclinic, space group P1). In both these structures the piperazine ring has a chair conformation with the axial CH3 groups and the equatorial CH2COO− substituents. The solid-state FTIR spectrum is consistent with the X-ray results. In the structure of the isolated DBPZ·meso-TA complex optimized at the B3LYP/6-31G(d,p) level of theory, the hydrogen-bonded aggregates of DBPZ and meso-TA molecules (the O···O distance of 2.442 Å) are folded.
Journal: Journal of Molecular Structure - Volume 920, Issues 1–3, 28 February 2009, Pages 202–207