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.

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.