Abstract:The
equilibrium molecular structure of the gaseous fluorofullerene
C60F36 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 C
1 symmetry, 81(4)%, with a small amount of the isomer of C
3 symmetry, in good accordance … Show more
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