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

引用

页码：314 / 325

页数：12

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