Journal of molecular structure

Combined matrix-isolation FT-IR and ab initio 6-31++ G** study of H-bonded complexes between water and molecules modelling cytosine or isocytosine

J Smets, L Adamowicz, G Maes

文献索引：Smets, Johan; Adamovicz, Ludwik; Maes, Guido Journal of Molecular Structure, 1994 , vol. 322, p. 113 - 130

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被引用次数: 37

摘要

Abstract A step-by-step experimental and ab initio SCF/6-31++ G** procedure is described for the interpretation of the matrix FT-IR spectra of H-bonded complexes of cytosine or isocytosine with water. The method involves a detailed study of several compounds, each modelling one or a few cytosine sites and/or tautomers in order of increasing complexity. Results are presented for tautomerization processes in 2-OH-pyridine, 4-OH-pyrimidine ...