Molecular structure of trimethyl[(3-indole)ethoxy]silane cooled in a supersonic jet

Abstract

Conformations of He-jet-cooled trimethyl[(3-indole)ethoxy]silane (TIES) have been studied using a laser spectroscopy technique in combination with quantum-chemical computations. Six probable conformers of the molecule were computed, of which only two conformations were observed. Based on an analysis of fluorescence excitation spectra, fluorescence spectra, shapes of rotational band contours at the electronic S0–S1 transition of TIES, and theoretical computations, the above conformers were assigned to steric structures. Twisted structures have the lowest energy due to intramolecular hydrogen bonds $$ C - H \cdots O <_C^{Si} $$ between hydrogen atoms of methyl groups and an oxygen atom and C–H···π between H and the π-electron cloud of the indole ring.