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

Grabowski S.

Polish Journal of Chemistry

2007

Vol. 81, nr 5-6

799-811

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.