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Site Specific Interaction Between TiO2 Nanoparticles and Phenanthrimidazole-A First Principles Quantum Mechanical
Jayaraman Jayabharathi1, Periyasamy Ramanathan, Chockalingam Karunakaran
1Department of Chemistry, Annamalai University, Annamalainagar, 608 002, Tamilnadu, India, jtchalam2005@yahoo.co.in.
Journal of Fluorescence
|June 27, 2015
Summary
This study explores how a novel fluorophore interacts with titanium dioxide (TiO2) nanocrystals. The findings reveal strong binding, crucial for developing new nanomaterials for biomedical applications.
Area of Science:
- Materials Science
- Nanotechnology
- Computational Chemistry
Background:
- Interactions between nanomaterials and biomolecules are vital for biomedical applications.
- Novel fluorophores are being developed for advanced material functionalities.
Purpose of the Study:
- Investigate the structural, electronic, and optical properties of a new fluorophore.
- Analyze the adsorption and binding interactions of the fluorophore on TiO2 nanocrystals.
- Explore the interaction mechanism at the atomic level using computational methods.
Main Methods:
- Synthesis and characterization of a novel fluorophore.
- Transmission Electron Microscopy (TEM), Scanning Electron Microscopy (SEM), and Energy-Dispersive X-ray (EDX) spectroscopy.
- Density Functional Theory (DFT) calculations for cluster analysis and binding energy determination.
- Molecular docking studies to assess DNA interaction.
Main Results:
- The fluorophore, 2-(4-methoxynaphthalen-1-yl)-1-phenyl-1H-phenanthro[9.10-d]imidazole, exhibits strong adsorption onto TiO2 nanocrystals.
- Adsorption leads to a reduction in the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels.
- DFT calculations confirm the preference for 3D structures in (TiO2)n clusters and reveal strong binding (5.24-7.89 eV) of the imidazole to Ti atoms via its nitrogen atom.
Conclusions:
- The fluorophore strongly binds to TiO2 nanocrystals, indicating potential for functionalized nanomaterials.
- Computational analysis elucidates the binding mechanism and stability of TiO2 clusters.
- Further studies, including DNA docking, are needed to fully understand its biomedical potential.
