I'm looking for papers to help me discuss how spectral properties are related to intermolecular interactions in a crystal. I have a organic compound (coumarin) that crystallizes in non-centrosymmetric P21 space group, its packing is stabilized by non-conventional H-bonds (absence of strong H-bond donor). The theoretical IR spectrum was calculated using M06-2X / 6-311 ++ G (d, p) and is observed an linear correlation coefficient (R2) of 0.9984 between the calculated and experimental frequencies. So I need to discuss how interactions are related to the value of the calculated frequencies. Do you know a article that discuss this topic? Please, let me know.

Best regards.