DFT studies of the vibrational spectra of salicylic acid and related compounds

Authors: Appell, Michael; BOSMA, WAYNE - Bradley University

Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: 8/20/2016
Publication Date: 8/20/2016
Citation: Appell, M.D., Bosma, W.B. 2016. DFT studies of the vibrational spectra of salicylic acid and related compounds [abstract].

Interpretive Summary:

Technical Abstract: Compounds that exhibit intra- and intermolecular hydrogen bonds can have infrared and Raman spectra that show evidences of these hydrogen bonds. In modeling the vibrational spectra of such compounds, the addition of explicit hydrogen bonding species (e.g. solvent molecules) can often improve agreement with experiment. Density functional theory calculations were used to calculate the infrared and Raman spectra of salicylic acid, beta-resorcylic acid, and gamma-resorcylic acid. Solvent effects were modeled both using an implicit solvent model and using one or two explicit water molecules. Spectra were also calculated for the dimers of these species. Calculated spectra were compared with experimental vibrational spectra of both solid and solution phase systems. It was found that the computations were able to successfully model the distinctive features of the different spectra, and that the inclusion of explicit hydrogen bonding to other molecules brought better agreement with experiment, in most cases.