Guanine: A Combined Study Using Vibrational Spectroscopy and Theoretical Methods. Issue 5 (11th July 2012)

• Record Type: Journal Article
• Authors: Lopes Lopes, R. Pedro R. Pedro; Marques Marques, M. Paula M. M. Paula M.; Valero Valero, Rosendo Rosendo; Tomkinson Tomkinson, John John; de Carvalho de Carvalho, Luís A. E. Batista Luís A. E. Batista
• Is Part Of: Spectroscopy. Volume 27:Issue 5/6(2012)
• Page Start: 273
• Page End: 292
• Publication Date: 2012-07-11
• Subjects: Guanine -- Infrared spectroscopy -- Raman spectroscopy -- INS spectroscopy -- conformational analysis -- DFT -- Plane-Wave calculations
• DOI: 10.1155/2012/168286
• Languages: English
• ISSNs: 0712-4813

Abstract

Abstract : The present paper reports a conformational study of solid-state anhydrous guanine, using vibrational spectroscopy techniques—infrared, Raman, and inelastic neutron scattering—coupled to quantum mechanical methods at the DFT level, both for the isolated molecule and the condensed state. In both cases, the 7H-keto-amino tautomer was found to be the prevalent form, contrary to aqueous solutions and hydrated polycrystalline guanine, where the 9H-keto-amino tautomer is the most favoured species. This paper is a significant contribution for the existing spectroscopic characterization of this purine base, by unambiguously assigning its vibrational spectra.