Journal of Fluorine Chemistry 209 (2018) 14–22 Contents lists available at ScienceDirect Journal of Fluorine Chemistry journal homepage: www.elsevier.com/locate/ﬂuor [3+2] cycloaddition reaction between CF -substituted thiocarbonyl ylides and thioketones: Exploration of regioselectivity and mechanistic aspects using Molecular Electron Density Theory a b, a c Afsaneh Asr , Saeedreza Emamian , Mehran Aghaie , Hossein Aghaie Faculty of Chemistry, North-Tehran Branch, Islamic Azad University, Tehran, Iran Chemistry Department, Shahrood Branch, Islamic Azad University, Shahrood, Iran Chemistry Department, Science and Research Branch, Islamic Azad University, Tehran, Iran ARTICLE I NFO ABSTRACT Keywords: ACF -containing thiadiazole derivative, TDA1, participates in a domino process initialized with a thermal N 3 2 [3+2] cycloaddition reactions extrusion experienced at TDA1 within a retro- [3+2] cycloaddition (32CA) reaction to yield CF -substituted Thiocarbony ylides thiocarbonyl ylide TCY3. Then, TYC3 is trapped over the course of a subsequent 32CA reaction toward thio- Regioselectivity ketone TBP4 to generate dithiolane derivative CA5. This domino process was studied through Molecular ELF topological analysis Electron Density Theory (MEDT) at the B3LYP/6-31G(d) computational level. Exploration of the relative Gibbs Parr functions free energies obviously indicates that this domino process needs to overcome high barriers justifying why the Molecular Electron Density Theory (MEDT)
Journal of Fluorine Chemistry – Elsevier
Published: May 1, 2018
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