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Inne
Charge density distribution in aminomethylphosphonic acid.
Autorzy
Rok wydania
2010
Czasopismo
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Numer woluminu
B66
Strony
559-567
DOI
10.1107/S0108768110026091
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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.
Słowa kluczowe
charge density distribution, aminophosphonic acid, density functional calculations, hyperconjugation, Electronic structure
Adres publiczny
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