Interpretation of infrared and Raman spectra assisted by computational chemistry

Magazine article, 2010

A study was conducted to interpret infrared and Raman spectra assisted by computational chemistry. The Raman spectrum of the room temperature ionic liquid 1-butyl-3-methyl-imidazolium tetra-fluoroborate [BMI][BF4] was shown and the task of band assignment for the experimental spectrum was simple. The computational chemistry was found to be helpful in creating a set of models, including atomic coordinates for the cation in different conformational states. Each vibrational mode was considered to be completely decoupled from all other modes and each movement from the equilibrium atomic distances to be harmonic to prevent the computational chemistry from becoming complex.