SciELO - Scientific Electronic Library Online

 
vol.67Determination of Triclosan and Ketoprofen in River Water and Wastewater by Solid Phase Extraction and High Performance Liquid ChromatographyQuininium Malates: partial chiral discrimination via diastereomeric salt formation índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados

Articulo

Indicadores

Links relacionados

  • En proceso de indezaciónCitado por Google
  • En proceso de indezaciónSimilares en Google

Compartir


South African Journal of Chemistry

versión On-line ISSN 1996-840X

Resumen

SHEIKHI, Masoome; SHEIKH, Davood  y  RAMAZANI, Ali. Three-component Synthesis of Electron-poor Alkenes using Isatin Derivatives, Acetylenic Esters, Triphenylphosphine and Theoretical Study. S.Afr.j.chem. (Online) [online]. 2014, vol.67, pp. 0-0. ISSN 1996-840X.

Synthesis of electron-poor alkenes has been reported by 1,2-proton shift and elimination of triphenyl phosphine from phosphorus ylide in good to high yields. The structures of six novel products were deduced from their IR, 1H NMR, and 13C NMR spectra. The B3LYP/HF calculations for computation of 1H and 13C NMR chemical shifts have been carried out for the compounds with the 6-31G* basis set utilizing the GIAO approach. In addition, theoretical configurations of the title compound were studied in terms of the combined analysis of the HOMO-LUMO energy gap, NBO analysis, thermodynamic parameters and molecular electrostatic potential (MEP). Also ionization potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (μ) and electrophilicity (ω) of the title molecule are reported. All calculations were performed using B3LYP method with the 6-31G* basis set.

Palabras clave : Isatin; electron-poor alkenes; DFT; NBO; HOMO; LUMO.

        · texto en Inglés     · Inglés ( pdf )

 

Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License