Normal coordinate analysis and vibrational spectra of adenosine

Structural features of the adenosine conjugate in means of vibrational spectroscopy and DFT

“…The corresponding band in adenosine is observed at 1353 cm -1 (IR and Raman). This proposed assignment is distinct from that suggested Navarro and coworkers [11] who attributed it to the in-plane bending mode of the ribose CCH group. On the other hand, assignment of the pentose modes is troublesome.…”

“…FT-IR and FT-Raman spectra of the complex and its computed counterparts are shown In addition that our assumption is valid, is confirmed by the analysis of their experimental spectra [11][12][13][14][15].…”

“…720-730 cm -1 deriving from the ring breathing of adenine or adenosine as reported previously [11,12,16].…”

“…The IR and Raman spectra of adenosine have been previously reported by Navarro and co-workers [11]. They assigned vibrational bands based on classical mechanics and semiempirical methods, whereas Lee et al [12] measured vibrational spectra of the crystalline adenosine at different temperatures to give an evidence of solid state phase transitions.…”

“…According to our calculations, the isolated modes are (IR only). However, Navarro and coworkers [11] and Toyama et al [43], assign a band at 1331 cm -1 also to a pyrimidine ring vibration. The isolated stretching mode of the single C-N bonds (in-phase vibration) is attributed to a weak-intensity IR band and a very strong Raman band at 1346 cm -1 that is supported by our calculations.…”