Density functional conformational analysis of 1,2-ethanediol

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Generalized gradient approximation density functional theory calculations at BP, B3P, BLYP and B3LYP levels coupled with a series of basis sets of increasing quality are presented for the six gauche conformers of 1,2-ethanediol. The results show that the extent of the correlation effects depends on the functional and that these methods reproduce correctly the consequences of correlation. The neighboring OH group orients the other OH group and this results in a preferred orientation.

Original languageEnglish
Pages (from-to)419-428
Number of pages10
JournalChemical Physics Letters
Issue number5-6
Publication statusPublished - Sep 22 1995


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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