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《Journal of Xi'an University of Arts & Science(Natural Science Edition)》 2008-01
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Theoretical Investigation of Quantum Chemistry on 2,6-dithiopurine Tautomer IR Spectroscopy

REN Hong-jiang1,WANG Xiong-bin1,WANG Wei-na2(1.Department of Chemistry,Xi'an University of Arts and Science,Xi'an 710065,China;2.College of Chemistry and Material Science,Shaanxi Normal University,Xi'an 710062,China)  
The six possible 2,6-dithiopurine tautomers have been optimized with full geometries by Density Functional Theory(DFT) method at B3LYP/6-311G(d,p) level in the gas phases.The zero point energies,total energy,vibrational frequencies,and infrared spectrum were obtained at the same level.The vibrational frequencies were corrected and IR spectroscopy were compared with the experimental data.The calculation results show that in the gas phases the DTP(1,3,7) is the most stable tautomer and the DTP(1,3,9) will exist in some degree.Comparison has been made with the infrared spectrum empirical datum,and it was confirmed that there possibly exist isomer configuration.
【Fund】: 西安文理学院专项科研基金资助项目(KY200651)
【CateGory Index】: O621.1
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