In a toluene/CDCl3 solution at room temperature, the C1 isomer of C60F36 rearranges into the C3 isomer over a period of four days, as a result of a unique 1,3-shift of fluorine; this rare example of addend migration across a fullerene cage surface is accelerated by air.
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Structure of CF: A Gas-Phase Electron Diffraction and Quantum Chemical Computational Study of a Remarkably Distorted Fluorofullerene.
J Phys Chem A
December 2020
Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia.
The equilibrium molecular structure of the gaseous fluorofullerene CF has been determined for the first time by the electron diffraction method with the use of quantum chemical calculations up to the RI-MP2/def2-TZVPP level of theory. Vibrational amplitudes and quadratic and cubic force constants were calculated by density functional theory methods. It was found that the sample under study consists of the isomer of symmetry, 81(4)%, with a small amount of the isomer of symmetry, in good accordance with HPLC-MS (atmospheric pressure photoionization), HPLC-UV/vis, and NMR spectroscopic data.
View Article and Find Full Text PDFTwo-dimensional superstructure formation of fluorinated fullerene on Au(111): a scanning tunneling microscopy study.
ACS Nano
March 2012
RIKEN Advanced Science Institute, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.
A two-dimensional fluorinated fullerene (C(60)F(36)) superstructure has been successfully formed on Au(111) and was investigated using scanning tunneling microscopy (STM) and density functional theory calculations. Although there exist three isomers (C(3), C(1), and T) in our molecular source, STM images of the molecules in the well-ordered region all appear identical, with 3-fold symmetry. This observation together with the differences in the calculated lowest unoccupied molecular orbital (LUMO) distribution among the three isomers suggests that a well-ordered monolayer consists of only the C(3) isomer.
View Article and Find Full Text PDFPhotoelectron spectroscopy of C60Fn- and C60Fm2- (n = 17, 33, 35, 43, 45, 47; m = 34, 46) in the gas phase and the generation and characterization of C1-C60F47- and D2-C60F44 in solution.
J Phys Chem A
February 2010
Department of Physics, Washington State University, Richland, Washington 99354, USA.
A photoelectron spectroscopy investigation of the fluorofullerene anions C(60)F(n)(-) (n = 17, 33, 35, 43, 45, 47) and the doubly charged anions C(60)F(34)(2-) and C(60)F(46)(2-) is reported. The first electron affinities for the corresponding neutral molecules, C(60)F(n), were directly measured and were found to increase as n increased, reaching the extremely high value of 5.66 +/- 0.
View Article and Find Full Text PDFElectronic structure of C60F36 studied by quantum-chemical modeling of experimental photoemission and x-ray absorption spectra.
J Chem Phys
January 2009
Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Sciences, 630090 Novosibirsk, Russian Federation.
This paper presents an experimental and theoretical study of the electronic structure of the fluorinated fullerene C(60)F(36). UV photoemission spectroscopy (UPS) and near-edge x-ray absorption fine structure (NEXAFS) spectroscopy have been used for probing the density of electronic states in the valence and conduction bands of the compound. An assignment of spectral features was carried out using the results of ab initio B3LYP ground-state calculations of the electronic structure of C(60)F(36).
View Article and Find Full Text PDFFused five-membered rings determine the stability of C60F60.
J Am Chem Soc
March 2008
School of Chemistry and Materials Science, Shanxi Normal University, Linfen, 041004, China.
The structure and stability of a set of (CF)60 isomers have been computed at the B3LYP/6-31G(d) density functional theory level. The most stable isomer (6, F4@C60F56) has tube-like structure with four endo C-F bonds and fused five-membered rings at the end of the tube, while the reported most stable cage structure (2, F8@C60F52) with eight endo C-F bonds is higher in energy by 22.6 kcal/mol.
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