Journal article

Publication year: 2005

Pages: 29-37

Journal: Accounts of Chemical Research

Volume number: 38

Issue number: 1

ISSN: 0001-4842

DOI Link: https://doi.org/10.1021/ar020270h

Publisher: American Chemical Society

Abstract: 
Quantum chemical studies of cyclizations of enediynes and enyneallenes 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.

Harvard Citation style: Schreiner, P., Navarro-Vazquez, A. and Prall, M. (2005) Computational studies on the cyclizations of enediynes, enyne-allenes, and related polyunsaturated systems, Accounts of Chemical Research, 38(1), pp. 29-37. https://doi.org/10.1021/ar020270h

APA Citation style: Schreiner, P., Navarro-Vazquez, A., & Prall, M. (2005). Computational studies on the cyclizations of enediynes, enyne-allenes, and related polyunsaturated systems. Accounts of Chemical Research. 38(1), 29-37. https://doi.org/10.1021/ar020270h