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-3- phenyl-2,3-dihydro-benzo[b]thiophen-3-ol derivatives have been predicted by using DFT calculated thermodynamic properties and comparing DFT calculated NMR and IR spectroscopic properties with experimental ones.