Structural insights into anhydrous and monohydrated forms of 2,4,6-trihydroxybenzoic acid based on Raman and terahertz spectroscopic characterization

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Yong DuZhi Hong

Abstract

In order to characterize molecular structures of 2,4,6-trihydroxybenzoic acid (PCA) by means of vibrational spectroscopic techniques, we report investigation of PCA monohydrated form and its anhydrous polymorphic one by using terahertz and Raman spectral characterization. The experimental THz spectra show that the monohydrated PCA only has two absorption bands at 0.69 and 1.65 THz respectively in the frequency region from 0.2 to 1.8 THz, meanwhile the anhydrous form has a few significantly different absorption bands at 0.75, 1.01, 1.46 and 1.64 THz, respectively. Furthermore, Raman spectra characterized such differences of vibrational modes shown within 200-1800 cm-1 region about the monohydrated and anhydrous forms of PCA. In view of various possible theoretical structural forms that may exist in anhydrous PCA and its monohydrated one, density functional theory calculations were performed to simulate optimized structures and vibrational mode of above two PCA polymorphic forms. Theoretical results and experimental THz/Raman spectra of anhydrous PCA show that the dimer synthon via the carboxylic group ••• carboxyl group and its ortho-phenolic hydroxyl group inter-molecular hydrogen bonding interaction establishing the theoretica...Continue Reading

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