Vibrational analysis and spectra of cytidine 3′-monophosphate (3′-CMP)

Abstract

The FTIR and FT-Raman spectra of cytidylic acid b (cytidine 3′-monophosphate, 3′-CMP) and its hexadeuterated derivative (deuteration in the amino and hydroxyl groups) in the solid phase and aqueous solutions have been assigned on the basis of normal coordinate analysis. This was carried out using a valence force field based on force fields for simpler molecules and modified for 3′-CMP, as well as applying the semiempirical PM3 method. Assignments are discussed in the light of observed and calculated wavenumbers and isotopic shifts. The wavenumbers calculated with a large set of force constants result in lower deviation than the wavenumbers calculated by the PM3 method. The results obtained indicate vibrational coupling between the cytosine and ribose moieties of the nucleotide for some frequencies below 1400 cm −1.