Low-temperature infrared spectra and hydrogen bonding in polycrystalline dl-ser...

• Author(s): Jarmelo, S. ; Reva, I. ; Rozenberg, M. ; Carey, P. R. ; Fausto, R.
• Date: 2006
• Persistent ID: http://hdl.handle.net/10316/5082
• Origin: Estudo Geral - Universidade de Coimbra
• Subject(s): dl-serine; H-bonding; Low-temperature IR spectra; Isotopic dilution
• Document Type: Article
• Language: English

Description

The FT-IR spectra of polycrystalline dl-serine [[alpha]-amino-[beta]-hydroxypropionic acid; HO-CH2-CH(NH3)+-COO-] and isotopically substituted [ND/ODAlcohol (<10% and >90% D); CD2 (>98% D)] dl-serine were recorded in the range 4000-500 cm-1 in the temperature range 300-10 K, and fully assigned. The isotopic-doping/low-temperature methodology, which allows for decoupling of individual proton vibrational modes from the crystal bulk vibrations, was used to estimate the energies of the different H-bonds present in dl-serine crystal. To this end, the frequency shifts observed in both the NH/OH stretching and out-of-plane bending spectral regions (relatively to reference values for these vibrations in non-hydrogen-bonded dl-serine molecules) were used, together with previously developed empirical correlations. The results are compared with available structural data on this amino acid. http://www.sciencedirect.com/science/article/B6THW-4J91R39-2/1/f8f35f435466c8a5204879d330cbadec