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Structure Investigation of Bridgehead Aziridine: Synthesis,Theoretical, and Crystallographic Study of 2,4,6‐Triphenyl‐1,3‐diazabicyclo[3.1.0]hex‐3‐ene
Authors:Giuseppe Bruno  Francesco Nicol  Archimede Rotondo  Francesco Risitano  Giovanni Grassi  Francesco Foti
Institution:Giuseppe Bruno,Francesco Nicolò,Archimede Rotondo,Francesco Risitano,Giovanni Grassi,Francesco Foti
Abstract:A one‐pot three‐component procedure to efficiently create the 1,3‐diazabicyclo3.1.0]hex‐3‐ene system is reported. The molecular structure of 2,4,6‐triphenyl‐1,3‐diazabicyclo3.1.0]hex‐3‐ene ( 3 ) was studied by X‐ray diffraction and compared to ab initio and density‐functional‐theory (DFT) calculations restricted to the core moiety. Geometry optimizations for structural isomers and tautomeric forms of this aziridine fragment, taken as simplified models, were carried out at high calculation levels. Moreover, the same methods were utilized to evaluate the proton affinity of two crucial aziridine tautomers.
Keywords:Multicomponent reaction  X‐Ray crystallography  Ab initio calculations  Density‐functional theory (DFT)  Aziridines  bridgehead  1  3‐Diazabicyclo[3  1  0]hex‐3‐ene  2  4  6‐triphenyl
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