Identification of Aggregation Processes in Hexamethylenetetramine Aqueous Solutions: A Comprehensive Raman and Acoustic Spectroscopic Study Combined with Density Functional Theory Calculations.

ABSTRACT: Raman scattering has been employed to study in detail the concentration dependence of the vibrational modes for hexamethylenetetramine (HMTA) aqueous solutions. The formation of protonated and/or aggregated species has been clarified by comparing the experimental with the theoretically predicted vibrational spectra by means of quantum mechanical calculations. The analysis has shown that the vibrational modes of the solutions arise from a contribution of the vibrational modes of the HMTA self-aggregates and hetero-aggregates of HMTA with water molecules that are formed in the low- and intermediate-concentration regions, respectively. The protonation of HMTA is ruled out due to the large differences between the experimental and the theoretically calculated spectra of the protonated molecules

SUBMITTER: Tsigoias S 

PROVIDER: S-EPMC10707806 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature