Computational studies on the cyclizations of enediynes, enyne-allenes, and related polyunsaturated systems.
Quantum chemical studies of cyclizations of enediynes and enyne-allenes have proven to be computationally tractable thanks to the success of the unrestricted broken spin symmetry (UBS) approach using GGA functionals for the description of open-shell biradicals; the results can further be improved through single-point energy coupled-cluster computations [CCSD(T), BD(T)]. This made comprehensive computational studies on substituent effects and heterosubstituted systems possible. For convenience and predicting new reactions, these transformations can be grouped within larger "families". Alternative cyclization modes are predicted and await experimental realization.
Schreiner
Peter R
PR
Institute of Organic Chemistry, Justus-Liebig-University, Heinrich-Buff-Ring 58, D-35392 Giessen, Germany. prs@chem.uga.edu
Navarro-Vázquez
Armando
A
Prall
Matthias
M
D000475:Alkenes / Q000737:chemistry*; D000480:Alkynes / Q000737:chemistry*; D019295:Computational Biology; D003500:Cyclization; D015394:Molecular Structure; D011108:Polymers / Q000737:chemistry*; D013816:Thermodynamics
D000475:Alkenes; D000480:Alkynes; D011108:Polymers