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• W2000882404 abstract "Abstract Concerted and stepwise, electrocyclization/H-shift, pathways of the reaction between azide and trifluoromethyl-dicarbonyl compounds have been investigated computationally using M06-2X/6-311 + g(d,p) level of theory in the gas phase. Transition state structures and related intermediates have been optimized. The energy requirement for transition states for both of the concerted and stepwise routes are roughly at the same level. The concerted pathway is showing high amount of asynchronicity. Based on these findings, the stepwise approach is suggested as the prefer pathway. In some cases there is good relationship between the ESP charges and activation energies. In some other cases HOMO–LUMO interactions are good to explain the energy necessities." @default.
• W2000882404 created "2016-06-24" @default.
• W2000882404 creator A5021083159 @default.
• W2000882404 creator A5029611226 @default.
• W2000882404 date "2014-09-01" @default.
• W2000882404 modified "2023-10-02" @default.
• W2000882404 title "A computational study on the mechanism and the transition states of the cyclization of 1-trifluoromethyl-1,3-dicarbonyl compounds with azides to form 1,2,3-triazoles" @default.
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• W2000882404 doi "https://doi.org/10.1016/j.comptc.2014.06.002" @default.
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