Z. Dega‐Szafran, A. Katrusiak, M. Szafran
Nov 26, 2008
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0
Influential Citations
14
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract Crystal structure of the 1:1 complex of 1,4-dimethylpiperazine di-betaine (1,4-dicarboxymethyl-1,4-dimethylpiperazinium inner salt, DBPZ) with l -tartaric acid (TA) has been determined by X-ray diffraction. The crystals are triclinic, space group P 1. TA and DBPZ are linked by two asymmetric COOH···OOC hydrogen bonds of 2.485(3) and 2.566(3) A into chains. The piperazine ring has a chair conformation with the methyl groups in the axial positions and the CH 2 COO − substituents in the equatorial ones. In the theoretically optimized structure of isolated DBPZ·TA at the B3LYP/6-31G(d,p) level of theory the non-linear complex, with DBPZ in the same conformation as in the crystal, is formed. The 1 H and 13 C magnetic isotropic shielding tensors have been analyzed in order to confirm the C H···O contacts, which stabilize the optimized structure of DBPZ·TA. The FTIR spectrum of the solid complex is consistent with the X-ray results.