Title : ( Ab initio study of intramolecular hetero-Diels-Alder reaction of ABT-773 )
Authors: Mohammad Reza Housaindokht , M.R.Bozorgmehr , M. Roushani , A. Morsali , E.Noori-Abazari ,
Full TextAbstract
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
Keywords
, DFT, transition state, Diels-Alder reaction, ABT-773
@article{paperid:1012008,
author = {Housaindokht, Mohammad Reza and M.R.Bozorgmehr and M. Roushani and A. Morsali and E.Noori-Abazari},
title = {Ab initio study of intramolecular hetero-Diels-Alder reaction of ABT-773},
journal = {Scientific Research and Essays},
year = {2008},
volume = {3},
number = {10},
month = {October},
issn = {1992-2248},
pages = {505--508},
numpages = {3},
keywords = {DFT; transition state; Diels-Alder reaction; ABT-773},
}
%0 Journal Article
%T Ab initio study of intramolecular hetero-Diels-Alder reaction of ABT-773
%A Housaindokht, Mohammad Reza
%A M.R.Bozorgmehr
%A M. Roushani
%A A. Morsali
%A E.Noori-Abazari
%J Scientific Research and Essays
%@ 1992-2248
%D 2008
