Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2000-09-01

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)

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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.