title: Density functional and experimental studies on the FT-IR and FT-Raman spectra and structure of 2,6-diamino purine and 6-methoxy purine.
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 4000-400cm(-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.
authors.affiliation: Department of Physics, Periyar University, Salem 636011, India. vkrishna_kumar@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Krishnakumar
authors.forename: R
authors.initials: R
authors.lastname: Ramasamy
mesh_terms: D015075:2-Aminopurine / Q000031:analogs & derivatives* / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D011687:Purines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: C465236:6-methoxypurine; D011687:Purines; D015075:2-Aminopurine; C007300:2,6-diaminopurine