Abstract
Diels-Alder reactions of cyclopentadiene with crotonolactone and β-angelica lactone have been studied using ab initio methods at the MP3/6-31G*//RHF/3-21G and MP2/6-31G*//RHF/6-31G* levels. The transition states corresponding to the formation of different stereoisomers and diastereoisomers have been located. The results obtained show that the correct endo/exo selectivity is only obtained when polarization functions are included in the basis set. However, syn/anti selectivity is correctly described at all levels of calculation.
Original language | English |
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Pages (from-to) | 621-626 |
Journal | Journal of Organic Chemistry |
Volume | 61 |
Issue number | 2 |
Publication status | Published - 26 Jan 1996 |