Scientific Research and Essays

  • Abbreviation: Sci. Res. Essays
  • Language: English
  • ISSN: 1992-2248
  • DOI: 10.5897/SRE
  • Start Year: 2006
  • Published Articles: 2752

Full Length Research Paper

Ab initio study of intramolecular hetero-Diels-Alder reaction of ABT-773

M. R. Housaindokht1,2, M. R. Bozorgmehr1*, M. Roushani1, A. Morsali1 and E. Noori-Abazari1
  1Department of Chemistry, Faculty of Science, Islamic Azad University, Mashhad    branch, Mashhad, Iran. 2Biophysical Chemistry Laboratory, Department of Chemistry, Faculty of Science  Ferdowsi University, Mashhad, Iran.
Email: [email protected]

  •  Accepted: 23 October 2008
  •  Published: 31 October 2008



Diels-Alder reaction is a known reaction in chemistry. Theoretical study of intramolecular hetero-Diels-Alder reaction of ABT-773 is the subject of the present research. Calculations have been performed in two method of Hartree-fock and B3LYP and by using 6-31G* basis set. The proposed transition state for the reaction was confirmed by DFT method, while the HF method has not been able to predict the transition state. Effect of the temperature and solvent has also been studied which is in good consistency with the experimental results.


Key words: DFT, transition state, Diels-Alder reaction, ABT-773.