Exploring the Reactivity of Carbene Cycloadditions with Electronic Structure Theory Calculations and Molecular Dynamics Simulations

Autor: Sader, Charles Avery

Publikováno v: Sader, Charles Avery. (2015). Exploring the Reactivity of Carbene Cycloadditions with Electronic Structure Theory Calculations and Molecular Dynamics Simulations. UCLA: Chemistry 0153. Retrieved from: http://www.escholarship.org/uc/item/3td02268

The transition structures for the (2+1) cycloadditions of dichlorocarbene, chlorofluorocarbene, and difluorocarbene to cyclohexene, 1-hexene, ethylene, and α-chloroacrylonitrile were located using quantum mechanical methods. In addition, transition

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::b5671c661436ef00d9e107efed37fe21
http://www.escholarship.org/uc/item/3td02268

A Theoretical Study of Cyclohexyne Addition to Carbonyl-C(alpha) Bonds: Allowed and Forbidden Electrocyclic and Nonpericyclic Ring-Openings of Strained Cyclobutenes

Autor: Sader, Charles Avery

Publikováno v: Sader, Charles Avery. (2012). A Theoretical Study of Cyclohexyne Addition to Carbonyl-C(alpha) Bonds: Allowed and Forbidden Electrocyclic and Nonpericyclic Ring-Openings of Strained Cyclobutenes. UCLA: Chemistry 0153. Retrieved from: http://www.escholarship.org/uc/item/2q8989s8

The mechanism of cyclohexyne insertion into a C(O)−Cα bond of cyclic ketones, explored experimentally by the Carreira group, has been investigated using density functional theory. B3LYP and M06−2X calculations were performed in both gas phase an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::6f2387e713859b6f812da43dd7b3a749
http://n2t.net/ark:/13030/m5wt018q