Vibrational spectroscopic and structural investigations on fullerene: A DFT approach (original) (raw)
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Vibration spectra of fullerene family
Physics Letters A, 2011
This Letter considers a molecular mechanics approach for the vibration spectra analysis of fullerenes. Sixteen different fullerenes starting from C20 to C720 are considered. The universal force field potential is used for the molecular mechanics approach. An analytical expression based on the elastic shell theory is suggested to explain the variation of the natural frequencies across the whole family. It is shown that any given frequency across the fullerene family varies proportional to the inverse square root of their mass.► We consider vibration spectra of fullerene family. ► Sixteen different fullerenes starting from C20 to C720 are considered. ► Molecular mechanics and new closed-form analytical expressions are proposed. ► Any given frequency across the fullerene family varies proportional to the inverse square root of their mass.
“Chemical portrait” of fullerene molecules
Journal of Structural Chemistry, 2006
Chemical activity of fullerene molecules is associated with a partially radical character of these molecules caused by the presence of effectively unpaired electrons (EUE). Values of the total number of N D and partial distribution N D of EUE over the atoms in a singlet state of molecules 60 and 70 have been calculated. "Chemical portraits" of molecules are presented, and N D values are proposed to be used as indicators for chemical activity of atoms and to predict thereby the position of favorable atom-atom contacts in addition reactions with participation of these molecules. Bases of "computational synthesis" procedures for fullerene 60 derivatives are exemplified by initial phases of its fluorination.
Physica B: Condensed Matter, 2018
The most stable, optimized structures of fullerene (C) and bromofullerenes (C 60 Br 6) molecules were predicted by the density functional theory calculations using B3LYP method with 6311G(d,p) basis set. The obtained parameters were estimated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Bromofullerene (C 60 Br 6) was architectured by directly bonding with bromine atom at C 60 reactive sites. Theoretically calculated vibrational wavenumbers were assigned and compared. Ultraviolet-visible spectrum was mimicked by Polarizable Continuum model. The 13C NMR spectra were simulated by nuclear magnetic tensor GIAO for C 60 and C 60 Br 6 relative to tetramethyl silane. The molecular electrostatic potential surface was simulated. The transition between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) revealed different charge transfer possibilities which occur for the molecule and other related molecular properties were computed and tabulated. Natural bond orbital (NBO) analysis was carried out to image the charge transfer between the localized bonds and lone pairs of the electrons. The enhanced reactivity and peculiar energy gap by the substitution of bromine in fullerene pave way for designing the optoelectronic devices and bioactive molecules which will be useful in the field of sensors and carbon nano medicine.
On the vibrational assignment of fullerene C60
The Journal of Chemical Physics, 1994
A recent density functional perturbation theory calculation of the vibrational frequencies of Cc0 is compared with the infrared spectrum of the crystal. The vibrational assignment of C,, is completed with the help of the calculation plus the available infrared, Raman, and inelastic neutron scattering spectra.
International Journal of the Physical Sciences
C 36 is the most important fullerene cage. In this paper, the structural properties of C 36 fullerene interacting with glycine radicals are analyzed through the density functional theory. The radical adsorptions result in modifications on the structural properties of the original fullerene. It was found out that the binding of glycine to C 36 generated a slightly unstable complex. This indicates that fullerene cages might be unable to form stable bindings to glycine radicals. These results are extremely relevant in order to identify the potential applications of functionalized C 36 as drug delivery systems.
Ab Initio Study of the Endohedral Fullerene PbH 4 @C 60
Fullerenes, Nanotubes and Carbon Nanostructures, 2014
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Infrared Spectrum of Two Fullerene Derivatives: C60O and C61H2
The Journal of Physical Chemistry, 1994
The infrared spectra of two fullerene derivatives, CwO and C61H2, have been measured in the 4000-200cm-l frequency range between 10 K and room temperature. Due to symmetry lowering with respect to c60, the infrared activity favors the assignment of the Cm silent modes. The experimental results are compared with vibrational calculations based on semiempirical methods. The frequencies of the epoxide and CH2 bridges have been identified in the spectrum and correlated with calculated values. Both the 0 and CH2 bridges cause local perturbations of the Cw cluster and do not significantly change the vibrations of the cage. Temperature effects on the infrared spectra are briefly discussed.
The Vibrational Spectrum of Fullerene C 60
The Journal of Physical Chemistry A, 2001
Using an improved DFT calculation of the vibrational frequencies based on the B3-LYP functional and the 6-31G* basis set, the infrared, Raman, neutron inelastic and luminescence spectra of C 60 are rediscussed, and a revised assignment of all the silent modes is obtained and compared with the most recent assignments.
Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene
Journal of Physical & Theoretical Chemistry, 2016
The spectroscopic properties of the 2,2,6,6-tetramethyl-piperidine-1-oxyl (TEMPO) radical derivatives of the fullerene (C60) were theoretically investigated. The ground state optimized structures of the radical adducts of the fullerene were calculated by using DFT (B3LYP) with 6-31 G(d) level. It was concluded that a 6-6 ring junction of C60 moiety generally covalently links to the piperidine ring of the TEMPO derivatives, directly. The optimization characteristics of all the fullerene radical derivatives indicate generally a annulene structure while C60+TEMPO indicate a cyclopropane structure which is formed by the link of the carbon of the piperidine ring doubly to a 66 ring junction of C60. The calculated isotropic hyperfine coupling constants, vibrational frequencies and UV- Vis transition energies of all the radical adducts were seen to be in good agreement with the corresponding experimental data. The UV-Vis transitions and their energies were determined with corresponding to ...