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Low Temperature Molecular Spectroscopy pp 147–167Cite as

Combined Matrix-Isolation FT-IR and AB Initio 6-31 + + G** Studies on the Tautomerism and H-bonding Properties of Nucleic Acid Bases and Simpler Model Molecules

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Part of the book series: NATO ASI Series ((ASIC,volume 483))

Abstract

A step-by-step experimental and ab initio 6–31 + + G** research approach has been developed for interpretation of FT-IR spectra of H-bonded complexes of different tautomers of nucleic acid bases. The first step of this procedure involves a detailed study of a large number of relatively simple compounds, each modeling one or more H-bonding sites of cytosine, adenine and guanine. The application of this method is illustrated with the results obtained for the tautomerism of 1-CH3-adenine and 1-CH3-cytosine, and for some H-bonded complexes of imidazole and 4-NH2-pyridine with water. Comparison between the experimental and ab initio calculated parameters for the H-bonded complexes allows some correlations to be established. Apart from practical application of the correlation curves, e.g. interpretation of the complicated FT-IR spectra of H-bonded nucleic acid bases, more fundamental information can also be obtained from die correlations.

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Leuven, Celestijnenlaan 200 F, 3001, Heverlee, Belgium

    G. H. Maes & J. Smets

  2. Department of Chemistry, University of Arizona, 85721, Tucson, AZ, USA

    J. Smets & L. Adamowicz

Authors
  1. G. H. Maes
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  2. J. Smets
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  3. L. Adamowicz
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Editors and Affiliations

  1. Department of Chemistry, University of Coimbra, Coimbra, Portugal

    R. Fausto

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© 1996 Kluwer Academic Publishers

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Maes, G.H., Smets, J., Adamowicz, L. (1996). Combined Matrix-Isolation FT-IR and AB Initio 6-31 + + G** Studies on the Tautomerism and H-bonding Properties of Nucleic Acid Bases and Simpler Model Molecules. In: Fausto, R. (eds) Low Temperature Molecular Spectroscopy. NATO ASI Series, vol 483. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-0281-7_5

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  • DOI: https://doi.org/10.1007/978-94-009-0281-7_5

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-6611-2

  • Online ISBN: 978-94-009-0281-7

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