Issue 9, 2013
From the journal:

New Journal of Chemistry

Applying vibrational spectroscopy to the study of nucleobases – adenine as a case-study†

Rui P. Lopes,a   Rosendo Valero,a   John Tomkinson,b   M. Paula M. Marques*ac  and  Luís A. E. Batista de Carvalhoa  

* Corresponding authors

a Research Unit “Molecular Physical Chemistry”, Faculty of Science and Technology, University of Coimbra, 3004-535 Coimbra, Portugal
E-mail: labc@ci.uc.pt
Fax: +351 239826541

b ISIS Facility, SFTC Rutherford Appleton Laboratory, Chilton, Didcot, UK

c Department of Life Sciences, Faculty of Science and Technology, University of Coimbra, 3001-401 Coimbra, Portugal

Abstract

A full conformational study of solid-state anhydrous adenine is reported, using vibrational spectroscopy techniques coupled to DFT calculations, for the isolated molecule and the solid. In both cases, the N9H-amino tautomer was found to be the predominant species, followed by the N7H-amino form. An excellent agreement was achieved between experiment and theory, both for wavenumbers and intensities (without the need for scaling). A complete spectral assignment was performed, since all vibrational spectroscopic techniques were available to this study – FTIR, Raman and INS – allowing us to detect and interpret even the lowest frequency vibrational bands, not previously accessed. The quantum mechanical calculations presently carried out represent the highest theoretical level applied so far to the study of nucleobases.

Graphical abstract: Applying vibrational spectroscopy to the study of nucleobases – adenine as a case-study

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Article information

DOI
https://doi.org/10.1039/C3NJ00445G
Article type
Paper
Submitted
29 Apr 2013
Accepted
04 Jun 2013
First published
04 Jun 2013

New J. Chem., 2013,37, 2691-2699

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Applying vibrational spectroscopy to the study of nucleobases – adenine as a case-study

R. P. Lopes, R. Valero, J. Tomkinson, M. P. M. Marques and L. A. E. Batista de Carvalho, New J. Chem., 2013, 37, 2691 DOI: 10.1039/C3NJ00445G

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