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

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

Full Text: HTML

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.

Related Compounds

  • 2,6-Diaminopurine

Related Articles:

Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine.

2010-01-01

[Phys. Chem. Chem. Phys. 12(20) , 5375-88, (2010)]

Formation and helicity control of ssDNA templated porphyrin nanoassemblies.

2013-02-01

[Chem. Commun. (Camb.) 49(10) , 1020-2, (2013)]

Simulations of A-RNA duplexes. The effect of sequence, solute force field, water model, and salt concentration.

2012-08-23

[J. Phys. Chem. B 116(33) , 9899-916, (2012)]

Biotransformation of 2,6-diaminopurine nucleosides by immobilized Geobacillus stearothermophilus.

2012-01-01

[Biotechnol. Prog. 28(5) , 1251-6, (2012)]

Recombination R-triplex: H-bonds contribution to stability as revealed with minor base substitutions for adenine.

2006-01-01

[Nucleic Acids Res. 34(11) , 3239-45, (2006)]

More Articles...