Intramolecular O–H…O Hydrogen Bonds – the Influence of External Agents on Their Properties

• Autorzy: Grabowski, S.
• Języki publikacji: EN

Abstrakty

EN

Intramolecular O–H…O hydrogen bond in malonaldehyde is analyzed. Ab inito MP2/6- 311++G(d,p) calculations were carried out for this isolated moiety as well as for malonaldehyde assisted by external systems: Li+, Na+ ions and HF molecule. The latter moieties act as Lewis acids interacting with the oxygen carbonyl atom or with the oxygen hydroxyl atom. The influence of these external agents on the characteristics of H-bond, the -electron delocalization within six-member pseudo-ring and on the proton transfer process is also analyzed. The Bader theory is also applied to characterize intramolecular O–H…O hydrogen bond.

Słowa kluczowe

EN

malonaldehyde; intramolecular OH…O hydrogen bond; bond critical point; ring critical point; Bader theory; proton transfer process; MP2 calculations; pi-electron delocalization

• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2007
• Tom: Vol. 81, nr 5-6
• Strony: 799-811
• Opis fizyczny: Bibliogr. 25 poz., rys.

Twórcy

autor

Grabowski, S.

• Department of Physics and Chemistry, University of Łódź, Pomorska 149/153, 90 236 Łódź, Poland,

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