Prediction of carbon monoxide - furan minimum energy states via computational analysis

The minimum energy configurations of the furan: carbon monoxide complex have been determined by computational chemistry. In this work, many (> 20) initial configurations were sampled to find all possible minima of the potential energy surface. The minimum energy geometries are characterized as a linear O−C^...H interaction and a linear C−O^...H interaction, a superimposed CO molecule parallel and horizontal to the furan’s ether group and a planar interaction between CO and the C-O of the furan. These minima were found to be within 4 kJ/mole of each other. Additionally, the energy required to move between these minima has been determined using transition state calculations. Our computational results will serve as the basis for future matrix isolation FTIR experiments where we intend to determine the experimental structure of this complex.