- Hacettepe Journal of Biology and Chemistry
- Vol: 35 Issue: 3
- DFT Thermochemical Investigation of Rearrangement for 3-Hydroxy Analogs of 2,3-Dihydrobenzothiophen-...
DFT Thermochemical Investigation of Rearrangement for 3-Hydroxy Analogs of 2,3-Dihydrobenzothiophen-2- and -3-ones
Authors : Deniz Hür
Pages : 187-193
View : 9 | Download : 5
Publication Date : 2007-08-01
Article Type : Other
Abstract :Thermodynamic and kinetic controlled reaction coordinate for the rearrangement of 2-benzotriazol-1-yl-2-alkyl-3phenyl-2,3-dihydro-benzo[b]thiophen-3-ol derivatives have been predicted by using DFT calculated thermodynamicproperties and comparing DFT calculated NMR and IR spectroscopic properties with experimental onesKeywords : DFT, thermodynamic, kinetic control, benzotriazole