Density Functional Theory and Density Functional Tight Binding Studies of Thiamine Hydrochloride Hydrates.

ABSTRACT: Thiamine hydrochloride (THCL), also known as vitamin B₁, is an active pharmaceutical ingredient (API), present on the list of essential medicines developed by the WHO, which proves its importance for public health. THCL is highly hygroscopic and can occur in the form of hydrates with varying degrees of hydration, depending on the air humidity. Although experimental characterization of the THCL hydrates has been described in the literature, the questions raised in previously published works suggest that additional research and in-depth analysis of THCL dehydration behavior are still needed. Therefore, the main aim of this study was to characterize, by means of quantum chemical calculations, the behavior of thiamine hydrates and explain the previously obtained results, including c

SUBMITTER: Napiorkowska E 

PROVIDER: S-EPMC10673443 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature