Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2008-01-01

Density functional and experimental studies on the FT-IR and FT-Raman spectra and structure of 2,6-diamino purine and 6-methoxy purine.

V Krishnakumar, R Ramasamy

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 69(1) , 8-17, (2008)

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摘要

FT-IR and FT-Raman spectra of 2,6-diamino purine (DAP) and 6-methoxy purine (MP) have been recorded in the regions of 4000-400cm(-1) and 3500-100cm(-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.