Charge density distribution in aminomethylphosphonic acid.
The experimental charge density distribution in aminomethylphosphonic acid has been determined from X-ray diffraction and its topological features have been analyzed. The results have shown that the P-O bonds are highly polarized, moreover the P-OH bond is weaker than the bonds to unprotonated O atoms. These facts have been confirmed by theoretical density functional theory (DFT) calculations, which have shown that the single, strongly polarized bonds within the phosphonate group are modified by hyperconjugation effects.
Janicki
Rafał
R
Wydział Chemii, Uniwersytet Wrocławski, ul. F. Joliot-Curie 14, 50-383 Wrocław, Poland.
Starynowicz
Przemysław
P
D004583:Electrons; D007555:Isoxazoles; D063065:Organophosphonates / Q000737:chemistry*; D010758:Phosphorus / Q000737:chemistry; D013777:Tetrazoles; D014961:X-Ray Diffraction
D007555:Isoxazoles; D063065:Organophosphonates; D013777:Tetrazoles; D010758:Phosphorus; C418233:2-amino-3-(3-hydrox-5(2-methyl-2H-tetrazol-5-yl)isoxazol-4-yl)propionic acid