The vibrational frequencies of three conformations of cysteine and serine in the non-ionized form have been evaluated using ab initio methods at the 4-31G* level. The calculated frequencies along with the corresponding potential energy distributions were used to assign the IR spectra of the methyl ester, hydrochloride and zwitterion of cysteine and serine. It was found that the v(CβX) frequency is dependent on the value of X1[CCαCβX] torsional angle. The conformational dependence of some of the frequencies have been highlighted.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry