Ab initio study and NBO analysis of the allylic rearrangements (hetero Claisen and Cope rearrangements) and decarboxylation reactions (retro carbonyl ene reaction) of allylformate and allyldithioformate

Journal of Molecular Structure: THEOCHEM

Volumn 824, Issue 1-3, 2007, Pages 1-7

  Nori Shargh, Davood ^a,b   Shiroudi, Abolfazl ^b   Oliaey, Ahmad Reza ^c   Deyhimi, Farzad ^d  

^a Chemistry Department   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

^c ISLAMIC AZAD UNIVERSITY   (Iran)

^d SHAHID BEHESHTI UNIVERSITY   (Iran)

Author keywords

Ab initio; Allylic rearrangements; Hetero Claisen rearrangement; Hetero Cope rearrangement; Molecular modeling; NBO

Indexed keywords

EID: 35649007826     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.08.008     Document Type: Article

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