Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416601 | Journal of Molecular Structure: THEOCHEM | 2009 | 6 Pages |
Abstract
DFT calculations were performed for 2-iminoacetic acid and its derivatives. B3LYP/6-311++G(d,p) results show that conformers of these species containing the five-membered ring closured by intramolecular O-Hâ¯N hydrogen bonding are stable and they correspond to energetic minima. The 'Atoms in Molecules' theory was also applied to characterize these interactions. Numerous correlations were detected between geometrical, energetic and topological parameters. The substituent effect was also analyzed and it was found that the strongest hydrogen bonds exist for Li and Na substituents while the weakest ones for F and Cl substituents.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
SÅawomir Wojtulewski, Grzegorz Åwiderski, SÅawomir J. Grabowski,