X-ray Crystal Structure, NMR Parameters, and Conformational Study of α-Aminopropanephosphonic Acid

被引：6
|
作者：
Bashall, Alan P. [2 ]
Crowder, John [2 ]
Dronia, Hagen [1 ]
Haegele, Gerhard [1 ]
Hudson, Harry R. [2 ]
Lee, Rosalind J. [2 ]
McPartlin, Mary [2 ]
Matthews, Ray W. [2 ]
Ollig, Johannes [1 ]
机构：
[1] Univ Dusseldorf, Inst Anorgan & Strukturchem, D-40225 Dusseldorf, Germany
[2] London Metropolitan Univ, London N7 8DB, England
来源：
HETEROATOM CHEMISTRY | 2010年 / 21卷 / 05期
关键词：
PHOSPHONIC-ACIDS; AMINOALKYLPHOSPHONIC ACIDS; SPECTROSCOPY; COMPLEXES; ALKYL;
D O I：
10.1002/hc.20609
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
X-ray structural data for alpha-aminopropanephosphonic acid (APPA), together with H-1 NMR spectroscopy including PANIC and WIN-DAISY spectral simulation, and theoretical calculations using the programs VAMP 4.4 (PM3) and GAUSSIAN 92 (3-21G**), confirm an antistaggered relationship between the methyl and phosphonic acid groups in this zwitterionic compound, both in the solid state and in aqueous solution. P-31{H-1} and C-13{H-1}-NMRcontrolled titrations provide information on pK(a) values, proton exchange, ion-specific chemical shifts, and coupling constants in solution. (C) 2010 Wiley Periodicals, Inc. Heteroatom Chem 21:314-325, 2010; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20609
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页码：314 / 325
页数：12
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