Density functional theory studies on tautomeric stability and infrared spectra of 2-chloroadenine.
Y Xue, D Xu, D Xie, G Yan
Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 56A(10) , 1929-38, (2000)
Full Text: HTML
Abstract
The tautomeric stability and vibrational IR spectrum of 2-chloroadenine were studied using density functional theory (DFT) at B3LYP/6-31G* level. The amino N(9)H tautomer of 2-chloroadenine was predicted to be most stable. A scaled quantum mechanical (SQM) force field approach was used to calculate the vibrational frequencies of amino N(9)H form of 2-chloroadenine. The force constant scale factors were transferred from those of purine. The mean deviation between the predicted vibrational frequencies and the observed ones is 8.0 cm(-1). The results made it possible to give complete assignments of the IR spectrum of this molecule.
Related Compounds
Related Articles:
2004-07-16
[Cancer Lett. 210(2) , 171-7, (2004)]
2008-01-01
[Prikl. Biokhim. Mikrobiol. 44(2) , 181-6, (2008)]
Age-related changes in ischemic tolerance in male and female mouse hearts.
2005-02-01
[J. Mol. Cell. Cardiol. 38(2) , 245-56, (2005)]
2000-05-15
[Biochem. Pharmacol. 59(10) , 1237-43, (2000)]
2008-01-01
[Epilepsy Res. 78(1) , 60-70, (2008)]