Theoretical simulation of surface-enhanced resonance Raman spectroscopy of cytosine and its tautomers

Sharafdini, R ; Sharif University of Technology | 2020

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  1. Type of Document: Article
  2. DOI: 10.1002/jrs.5748
  3. Publisher: John Wiley and Sons Ltd , 2020
  4. Abstract:
  5. The primary challenge of spectroscopic techniques in selective detection and characterization of tautomeric structures of DNA and RNA bases, and moreover, the accurate interpretation and explanation of the experimental results are the main motives of theoretical studies. Surface-enhanced Raman spectroscopy (SERS) can be a powerful approach to distinguish cytosine in the presence of its tautomers. For this respect, herein, the theoretical simulation of the SERS spectra of cytosine and its three most stable tautomers adsorbed on silver clusters is carried out. The calculations of SERS spectra is based on the excited-state energy gradient approximation as a well-established approach that gives us the knowledge about the properties of excited states and their effect on the pattern of spectra. The good consistency of this theoretical simulation in solution and also the gas phase with the experimental results is achieved and represents the capacity of the current theoretical investigations to interpret and supplement the experimental findings. © 2019 John Wiley & Sons, Ltd
  6. Keywords:
  7. Biomolecule ; DNA ; Raman spectroscopy ; SERS ; Time-dependent DFT
  8. Source: Journal of Raman Spectroscopy ; Volume 51, Issue 1 , 2020 , Pages 55-65
  9. URL: https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jrs.5748