Molecular structure optimization and deconvolution of complex raman spectrum bands vibrations of indigo carmine

Abstract

Determining the complex vibrational groups for each Raman spectrum band due to substantial bands overlapping was a challenge of many researchers. Using an example of fairly complex organic molecule of indigo carmine, this work exemplifies the application of Facio software in order to give an illustration of deconvolution of complex indigo carmine Raman bands. Moreover, this work yields a better agreement of the Raman spectrum calculated of indigo carmine and experimental ones compared to the literature data. This fact makes the work important in terms of singling out the vibrational groups types in a molecule for each band in the Raman spectrum.