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|Title:||Performance of ab initio and DFT methods in modeling Diels-Alder reactions|
|Keywords:||Theoretical chemistry;Diels-Alder reactions;Cycloadditions;Ab initio calculations;DFT calculations;Asynchronicity;Activation energy;Reaction energy|
|Abstract:||The performance of a range of computational methods in modeling Diels-Alder reactions of acyclic, cyclic and annelated dienes with ethylene has been assessed. The average asynchronicity values, mean, mean absolute deviation and standard deviation values with respect to activation and reaction energies are calculated and the preference for one method over the other is validated. While M05-2X generates less asynchronous transition states, more asynchronous transition states are obtained at M05 level amongst the methods considered. M05/6-311+G(d,p) is found to be adequate in modeling the Diels-Alder reactions involving acyclic systems. M05-2X method in combination with 6-311+G(d,p) basis set is found to be reliable to model the potential energy surface of cyclic systems. For modeling the reactions involving annelated dienes, the MPW1K method along with 6-311+G(d,p) basis set is found to be adequate.|
|Appears in Collections:||IJC-A Vol.50A(11) [November 2011]|
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|IJCA 50A(11) 1579-1586.pdf||210.08 kB||Adobe PDF||View/Open|
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