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- LUIS RAMON DOMINGO
  
  Articles written in Journal of Chemical Sciences
- Volume 131 Issue 8 August 2019 Article ID 0075
  
  An investigation of the molecular mechanism, chemoselectivity and regioselectivity of cycloaddition reaction between acetonitrile N-Oxide and 2,5-dimethyl-2H-[1,2,3]diazaphosphole: a MEDT study
  
  ABDELLAH ZEROUAL MAR RIOS-GUTIERREZ MOHAMMED SALAH HABIB EL ALAOUI EL ABDALLAOUI LUIS RAMON DOMINGO
  
  More Details Abstract Fulltext PDF
  
  The [3?2] cycloaddition (32CA) reactions of acetonitrile N-oxide with 2,5-dimethyl-2H-[1,2,3]diazaphosphole has been studied using the Molecular Electron Density Theory (MEDT) through DFT calculations at the B3LYP/6-31G(d,p) computational level. Analysis of the relative free energies associated with the competitive ortho and meta reaction paths shows high chemo- and regioselectivity for this 32CA reaction in clear agreement with the experimental outcomes. The topological analysis of the electron localization function (ELF) of the selected points of the IRC associated with the formation of the P-C and C-O single bonds indicates a zwitterionic type structure. The 32CA reaction takes place through a two-stage one-step mechanism initialized with the formation of the P-C single bond.

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