Spectroscopic Research of Fullerenes and Computer Simulations

Page: 344

M. Straka and P. Bouř

Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague

Keywords: fullerenes, nuclear magnetic resonance, magnetic circular dichroism, nuclear spin circular dichroism, density functional theory


Fullerenes are carbon-based materials that exhibit unique chemical and physical properties. They can be conveniently characterized with spectroscopic methods combined with quantum-chemical computations. We review some aspects of quantum-chemical and molecular-dynamics simulations of the nuclear magnetic resonance (NMR) and magnetic circular dichroism (MCD) spectra. The theoretical analysis of the spectroscopic and chemical data provides better understanding of fullerene properties and guidance useful for developing their applications.


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