DFT Thermochemical Investigation of Rearrangement for 3-Hydroxy Analogs of 2,3-Dihydrobenzothiophen-2- and -3-ones

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 ones