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Frank Jensen

Conformations of glycolic acid

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Eight different conformations have been determined by ab initio calculations at the MP2/6-31G(d,p) level, although two of these are so close in terms of structure and energy that it is unlikely that they experimentally exist as separate species. Relative energies have been obtained at the CCSD(T)/6-31G(d,p), MP2/6-311 + +G(2d,2p) and MP2/cc-pVQZ levels. The experimental results are consistent with the observation of the three lowest-energy isomers, although the experimental energy difference for the two lowest species appears to be in error.
Original languageEnglish
JournalActa Chemica Scandinavica
Volume51
Issue4
Pages (from-to)439-441
Number of pages3
ISSN0904-213X
Publication statusPublished - 1997
Externally publishedYes

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