TY - JOUR
T1 - Myers-Saito and Schmittel cyclization of hepta-1,2,4-triene-6-yne
T2 - A theoretical REKS study
AU - De Visser, S. P.
AU - Filatov, M.
AU - Shaik, S.
PY - 2001/4/1
Y1 - 2001/4/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0035313257&partnerID=8YFLogxK
U2 - 10.1039/b009965l
DO - 10.1039/b009965l
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AN - SCOPUS:0035313257
SN - 1463-9076
VL - 3
SP - 1242
EP - 1245
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 7
ER -