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

被引：7
|
作者：
Dega-Szafran, Z. [1 ]
Katrusiak, A. [1 ]
Szafran, M. [1 ]
机构：
[1] Adam Mickiewicz Univ, Fac Chem, PL-60780 Poznan, Poland
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2008年 / 880卷 / 1-3期
关键词：
1-carboxymethyl-1,4-dimethylpiperazinium dipolar ion; O-H center dot O; O-H center dot N and C-H center dot O hydrogen bonds; DFT calculations; FTIR and Raman; spectroscopies;
D O I：
10.1016/j.molstruc.2007.10.032
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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 center dot H2O)(2). The O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds are of 2.769(1) and 2.902(1) angstrom, respectively. The dimers interact with the neighboring molecules through the C-H center dot center dot center dot O hydrogen bonds of 3.234(1) A. 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. (c) 2007 Elsevier B.V. All rights reserved.
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收藏
页码：69 / 76
页数：8
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