The O–H···O, O–H···N and C–H···O hydrogen bonds in 1,4-dimethylpiperazine mono-betaine monohydrate

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• 作者：Z. Dega-Szafran ; A. Katrusiak ; M. Szafran
• 关键词：1-Carboxymethyl-1 ; 4-dimethylpiperazinium dipolar ion ; O– ; H· ; O ; O– ; H· ; N and C– ; H· ; O hydrogen bonds ; DFT calculations ; FTIR and Raman spectroscopies
• 刊名：Journal of Molecular Structure
• 出版年：2008
• 期刊代码：62_00222860
• 类别：ch
• 出版时间：27 May 2008
• 卷：880
• 期：1-3
• 页码：69-76
• 文件大小：467 K

摘要

1,4-Dimethylpiperazine mono-betaine (1-carboxymethyl-1,4-dimethylpiperazinium inner salt, MBPZ) crystallizes as monohydrate. The crystals are orthorhombic, space group Pccn. Two MBPZ molecules and two water molecules form a cyclic oligomer, (MBPZ·H₂O)₂. The O–H···O and O–H···N hydrogen bonds are of 2.769(1) and 2.902(1) Å, respectively. The dimers interact with the neighboring molecules through the C–H···O hydrogen bonds of 3.234(1) Å. The piperazine ring assumes a chair conformation with the N(4)–CH₃ and N⁺(1)–CH₂COO⁻ groups in the equatorial position and the N⁺(1)–CH₃ group in the axial one. The FTIR spectrum is compared with that calculated by the B3LYP/6-31G(d,p) level of theory.