ChemInform Abstract: Asymmetric Localization of Titanium in C28.

Abstract

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Spin-Flow Vibrational Spectroscopy of Molecules with Flexible Spin Density: Electrochemistry, ESR, Cluster and Spin Dynamics, and Bonding in TiSc2N@C80

“…9,10,12 The Ti 4ϩ state is also predicted for Ti@C 28 , which was observed in the mass spectra but could not be isolated in appreciable amounts. 13,14 Thus, the data available so far on Ti-based endohedral fullerenes are in line with the fact that Ti is known to exist in the stable ionic state of Ti 4ϩ , while the Ti 3ϩ is quite reactive and preferably stabilized as a solid.…”

“…However, the charge and Δ M value of Ti in Ti(Cp) 2 (CH 3 ) 2 are quite close to those in TiSc 2 N@C 80 and Ti(Cp) 2 CH 3 . Finally, the computation was also performed for C 3 v -Ti@C 28 , in which Ti formally donates four electrons to the T d -C 28 carbon cage. Here again we find the charge and Δ M value of the Ti atom to be not much different from those in TiSc 2 N@C 80 and Ti(Cp) 2 CH 3 .…”

“…On the other hand, ionization energies of the Ti atom are considerably higher than those of Sc. Until now Ti was reported to form isolatable endohedral metallofullerenes like “Ti 2 @C 80 ” and “Ti 2 @C 84 ”. , As found later, the “Ti 2 @C 80 ” structure turned out to be a Ti 2 C 2 carbide encaged within the C 78 - D 3h cage (Ti 2 C 2 @C 78 ). − DFT studies suggested the existence of Ti 4+ cations in the carbide structure trapped in a C 78 6− cage, where two additional negative charges are contributed by the encapsulated C 2 carbide unit. ,, The Ti 4+ state is also predicted for Ti@C 28 , which was observed in the mass spectra but could not be isolated in appreciable amounts. , Thus, the data available so far on Ti-based endohedral fullerenes are in line with the fact that Ti is known to exist in the stable ionic state of Ti 4+ , while the Ti 3+ is quite reactive and preferably stabilized as a solid.…”