Density functional theory studies on tautomeric stability and infrared spectra of 2-chloroadenine.
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.
Xue
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Y
Department of Chemistry, Sichuan University, Chengdu, People's Republic of China. xueying.xy@263.net
Xu
D
D
Xie
D
D
Yan
G
G
D000225:Adenine / Q000031:analogs & derivatives* / Q000737:chemistry*; D004355:Drug Stability; D008956:Models, Chemical; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared
C069484:2-chloroadenine; D000225:Adenine