SERS Study and DFT Simulation of the Interaction of Cytosine with Copper Electrode
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Xianchang Li
Abstract
In order to obtain a deeper insight into the interaction between cytosine and copper electrode, a surface-enhanced Raman scattering (SERS) study and density functional theory (DFT) simulation have been used. The experimental result shows that a decrease of relative intensity of the band at around 1315 cm−1 is accompanied by a considerable increase of relative intensity of the bands in the 1490∼1600 cm−1 region when the potential is below −0.7 V, and it is explained by the chemical effect (CE). Simultaneously, the geometry and Raman spectra of neutral and cationic Cu-cytosine complexes are calculated and simulated using the B3LYP/lanl2dz basis. The simulation shows that the relative intensities of Raman spectra depend strongly on the molecular active sites involved in the interaction between the copper electrode and the cytosine molecule. Combining the experimental results with theoretical calculations, we conclude that the adsorptive orientation of cytosine on the copper electrode occurs on the N3 site and the carbonyl site when the potential is above and below −0.7 V, respectively. This study also indicates that a combination of SERS and DFT simulations is a valuable tool for studying interactions of biomolecules with metal.
© by Oldenbourg Wissenschaftsverlag, München, Germany
Articles in the same Issue
- Preface – The Many Facets of Raman Spectroscopy
- Vibrational Spectroscopic Studies of Germanium-High Bismuthate Glasses and Vitroceramics
- SERS Study and DFT Simulation of the Interaction of Cytosine with Copper Electrode
- Precise Analysis of Small Wavenumber Shift of Pyridine on Dilution with H2O and D2O Using RDS Technique
- Deep UV Resonance Raman Spectroscopy with a Tunable 4 kHz Nanosecond Solid-State Laser and a 1 mL Circulating Free-Flow System
- Interference Effects in Vibronic 2D-Spectra of Diatomic Molecules
- Threshold Photoelectron Spectrum of Isolated NTCDA
- Study of Hydrogen Bonding Patterns of a Pharmaceutically Active Drug Molecule Paraldehyde: a Raman and DFT Study
- Femtosecond Coherence Spectroscopic Study of the Onset of Chemical Denaturation of Myoglobin upon Addition of Minor Amounts of Urea
- Checking and Improving Calibration of Raman Spectra using Chemometric Approaches
- The Influence of Short-Day Photoperiods on Bone Composition of Hamsters: a Raman Spectroscopic Investigation
- Shell-Isolated Nanoparticle-Enhanced Raman Spectroscopy (SHINERS) Based on Gold-Core Silica-Shell Nanorods
- Fourier Transform Raman and DFT Study of Blue Shift C–H Stretching Vibration of Diazines on Hydrogen Bond Formation
Articles in the same Issue
- Preface – The Many Facets of Raman Spectroscopy
- Vibrational Spectroscopic Studies of Germanium-High Bismuthate Glasses and Vitroceramics
- SERS Study and DFT Simulation of the Interaction of Cytosine with Copper Electrode
- Precise Analysis of Small Wavenumber Shift of Pyridine on Dilution with H2O and D2O Using RDS Technique
- Deep UV Resonance Raman Spectroscopy with a Tunable 4 kHz Nanosecond Solid-State Laser and a 1 mL Circulating Free-Flow System
- Interference Effects in Vibronic 2D-Spectra of Diatomic Molecules
- Threshold Photoelectron Spectrum of Isolated NTCDA
- Study of Hydrogen Bonding Patterns of a Pharmaceutically Active Drug Molecule Paraldehyde: a Raman and DFT Study
- Femtosecond Coherence Spectroscopic Study of the Onset of Chemical Denaturation of Myoglobin upon Addition of Minor Amounts of Urea
- Checking and Improving Calibration of Raman Spectra using Chemometric Approaches
- The Influence of Short-Day Photoperiods on Bone Composition of Hamsters: a Raman Spectroscopic Investigation
- Shell-Isolated Nanoparticle-Enhanced Raman Spectroscopy (SHINERS) Based on Gold-Core Silica-Shell Nanorods
- Fourier Transform Raman and DFT Study of Blue Shift C–H Stretching Vibration of Diazines on Hydrogen Bond Formation
