P. Tarakeshwar et S. Manogaran, CONFORMATIONAL EFFECTS ON VIBRATIONAL FREQUENCIES OF CYSTEINE AND SERINE - AN AB-INITIO STUDY, Journal of molecular structure. Theochem, 111, 1994, pp. 205-224
The vibrational frequencies of three conformations of cysteine and ser
ine in the non-ionized form have been evaluated using ab initio method
s at the 4-31G level. The calculated frequencies along with the corre
sponding potential energy distributions were used to assign the IR spe
ctra of the methyl ester, hydrochloride and zwitterion of cysteine and
serine. It was found that the nu(C(beta)X) frequency is dependent on
the value of chi1[CC(alpha)C(beta)X] torsional angle. The conformation
al dependence of some of the frequencies have been highlighted.