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- W1969486577 abstract "Abstract Ab initio calculations of hydrogen bridge energies ( E HB ) of 2-halophenols were carried out at various levels of sophistication using a variety of basis sets in order to verify their ability in reproducing the experimentally-determined gas phase ordering, and the related experimental frequencies of the O–H vibration stretching mode. The semiempirical AM1 and PM3 approaches were adopted, too. Calculations were extended to the O–H⋯X bridge of a particular conformation of 2,4-dihalo-malonaldehyde. The results and their trend with respect to the electronegativity of the halogen series are highly dependant on the basis set. The less sophisticated 3-21G, CEP121G and LANL2DZ basis sets (with and without correlation energy inclusion) predict E HB decreasing on decreasing the electronegativity power whilst the opposite is generally found when more extended bases are used. However, all high level calculations confirm the nearly negligible energy differences between the examined O–H⋯X bridges." @default.
- W1969486577 created "2016-06-24" @default.
- W1969486577 creator A5044522791 @default.
- W1969486577 date "2004-05-01" @default.
- W1969486577 modified "2023-09-23" @default.
- W1969486577 title "Basis set effects on the energy of intramolecular O–H⋯halogen hydrogen bridges in ortho-halophenols and 2,4-dihalo-malonaldehyde" @default.
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- W1969486577 doi "https://doi.org/10.1016/j.chemphys.2004.01.013" @default.
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