Predicting nonlinear optical properties in push-pull molecules based on methyl pyridinium donor and 3-cyano-5,5-dimethyl-2(5H)-furanylidene-propanedinitrile acceptor units using vibrational spectroscopy and density functional theory

Push-pull molecules can be modelled by DFT in concert with Raman spectroscopy to provide an understanding of their nonlinear properties.