Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1235234 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2008 | 10 Pages |
Abstract
FT-IR and FT-Raman spectra of 2,6-diamino purine (DAP) and 6-methoxy purine (MP) have been recorded in the regions of 4000–400 cm−1 and 3500–100 cm−1, respectively. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimizations and force field calculations based on density functional theory (DFT) using standard B3LYP/6-31G* and B3LYP/6-311+G** method and basis set combinations. Normal coordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies.
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Authors
V. Krishnakumar, R. Ramasamy,