Insights into the Nature of the Chemical Bonding in Thiophene 2 thiol from X ray Absorption Spectroscopy.
Thiophenes are the simplest aromatic sulfur containing compounds; they are widespread in fossil fuels and a variety of natural products, and they have vital roles in determining characteristic aromas that are important in food chemistry. We used a combination of sulfur K edge X ray absorption spectroscopy and density functional theory to investigate the chemical bonding in the novel sulfur containing heterocycle thiophene 2 thiol. We show that solutions of thiophene 2 thiol contain significant quantities of the thione tautomer, which may be the energetically preferred 5H thiophene 2 thione or the more accessible 3H thiophene 2 thione.
The journal of physical chemistry. A