Weak hydrogen bonding interaction S–H···O[dbnd]C studied by FT-IR spectroscopy and DFT calculations

Abstract

Interactions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are described. With the use of FT-IR spectroscopy the formation of weak hydrogen bond has been detected in the TBST – acetone system. The interaction results in the change of the frequency of donor S–H stretching vibration (υS–H). To confirm the interpretation of spectral results hydrogen bonded system has been studied with the use of DFT calculations. General energies of solutions components, stabilization energies of hydrogen bonds in solution, geometrical parameters of TBST and acetone, energies of molecular orbitals HOMO and LUMO of donor and acceptor molecules engaged in the formation of hydrogen bonds have been analyzed.