Abstract
Spin-restricted ensemble-referenced Kohn-Sham (REKS) calculations have been performed on the cyclization process of hepta-1,2,4-triene-6-yne leading to a five-membered ring (Schmittel cyclization) or a six-membered ring (Myers-Saito process), both products being biradicals. Geometries compare well with density functional as well as ab initio calculations and experimental measurements from the literature. Relative energies and singlet-triplet gaps were studied and compared with BCCSD(T) calculations.
Original language | English |
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Pages (from-to) | 1242-1245 |
Number of pages | 3 |
Journal | Physical Chemistry Chemical Physics |
Volume | 3 |
Issue number | 7 |
DOIs | |
Publication status | Published - 1 Apr 2001 |