DABCO mono-betaine hydrate studied by X-ray diffraction, DFT calculations and spectroscopic methods

被引：13
|
作者：
Barczynski, P. [1 ]
Dega-Szafran, Z. [1 ]
Katrusiak, A. [1 ]
Perdoch, W. [1 ]
Szafran, M. [1 ]
机构：
[1] Adam Mickiewicz Univ, Fac Chem, PL-60780 Poznan, Poland
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2009年 / 933卷 / 1-3期
关键词：
1,4-Diazabicyclo[2.2.2]octane; Betaines; O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds; X-ray diffraction; DFT calculations; Spectroscopic methods; DENSITY-FUNCTIONAL THERMOCHEMISTRY; CRYSTAL-STRUCTURE; CHEMICAL-SHIFTS; TRIETHYLENEDIAMINE; TRANSITION; DYNAMICS; GIAO/DFT; AMINES; C-13;
D O I：
10.1016/j.molstruc.2009.05.050
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：
A new DABCO mono-betaine (1-carboxymethyl-1,4-diazabicyclo[2.2.2]octane inner salt) has been synthesized. It crystallizes as monohydrate in orthorhombic space group Pmn2(1). The DABCO mono-betaine and water molecules are located on a mirror plane. The water molecules link DABCO mono-betaine into linear chains through the H-O-H center dot center dot center dot OOC and H-O-H center dot center dot center dot N hydrogen bonds of 2.709(2) and 2.875(2) angstrom. The structure of the title compound optimized at B3LYP/6-31G(d,p) level of theory is consistent with X-ray diffraction. The absorption bands in the FTIR spectrum have been assigned. The calculated magnetic isotropic shielding tensors confirm the assignments of the C-13 NMR resonance signals. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：46 / 52
页数：7
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