Raman spectroscopy and quantum-mechanical analysis of tautomeric forms in cytosine and 5-methylcytosine on gold surfaces
- Authors
- Dinh Bao Nguyen; Thanh Danh Nguyen; Kim, Sangsoo; Joo, Sang-Woo
- Issue Date
- 5-Mar-2017
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Keywords
- 5-Methylcytosine; Cytosine; Tautomers; Raman ring-breathing mode; Gold atom cluster calculation
- Citation
- SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v.174, pp.183 - 188
- Journal Title
- SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
- Volume
- 174
- Start Page
- 183
- End Page
- 188
- URI
- http://scholarworks.bwise.kr/ssu/handle/2018.sw.ssu/6430
- DOI
- 10.1016/j.saa.2016.11.004
- ISSN
- 1386-1425
- Abstract
- Spectral differences between cytosine (Cyt) and 5-methylcytosine (5MC) were investigated by means of Raman spectroscopy with a combination of density functional theory (DFT) calculations. Surface-enhanced Raman scattering (SERS) revealed discriminating peaks of 5MC from those of Cyt upon adsorption on gold nanoparticles (AuNPs). Among the notable features, the multiple bands between 850 and 700 cm(-1) for the ring-breathing modes of 5MC and Cyt could be correlated well with the simulated spectra based on the OFT calculations of the adsorbates on the gold cluster atoms. The relative energetic stabilities of the enol/keto and the amino/imino tautomeric forms of Cyt and 5MC have been estimated using DFT calculations, before and after binding six atom gold clusters. Among the six tautomeric forms, the 7H keto amino and the 4H imino trans forms are expected to be predominant in binding gold atoms, whereas the enol trans/cis conformers would coexist in the free gas phase. Our approach may provide useful theoretical guidelines for identifying 5MC from Cyt by analyzing Raman spectra on gold surfaces on the basis of quantum-mechanical calculations. (C) 2016 Published by Elsevier B.V.
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Collections - College of Natural Sciences > Department of Chemistry > 1. Journal Articles
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