Title: Matrix-isolation FT-IR and ab initio 6-31++G** study of 1-CH3-adenine tautomerism
Authors: Schoone, K ×
Houben, Linda
Smets, J
Adamowicz, L
Maes, Guido #
Issue Date: Jan-1996
Publisher: Pergamon-elsevier science ltd
Series Title: Spectrochimica acta part a-molecular and biomolecular spectroscopy vol:52 issue:4 pages:383-396
Abstract: The vibrational spectrum of 1-CH3-adenine was studied by the combined experimental matrix-isolation and theoretical ab initio SCF/6-31++G** method. The imino N9H tautomer is largely predominant in Ar matrices in accordance with the theoretical energy predictions. Trace amounts of the imino N7H and the amino tauromers are detected for the first time, and tautomerization constants of 0.09 and 0.05 were obtained from a combination of the experimental and the theoretical IR intensities. The results are discussed in relation to the prototropic behaviour of adenine and purine and to the mechanism of the tautomerization process.
ISSN: 0584-8539
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Chemistry - miscellaneous
Quantum Chemistry and Physical Chemistry Section
Centre for Sociological Research
× corresponding author
# (joint) last author

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