Ab initio self-consistent field molecular-orbital calculation of the ground state of tetranitratotitanium(IV); comments on the reactivity of anhydrous metal nitrates
Abstract
The electronic ground state of [Ti(NO3)4] has been calculated using an ab initio SCF molecular-orbital (m.o.) procedure. A correlation is presented of the m.o.s of the complex with those of [NO3]– calculated in the same basis set and it is seen that the overlaps between the metal 3d and ligand 2pσ orbitals provide the major contributions to the metal–ligand bonding. The titanium configuration is calculated as 3d1.6 4s0.2 4p0.2 with the major loss of electron density from each nitrato-group being experienced by the terminal oxygen atom (ca. 0.3 e). The marked reactivity exhibited by anhydrous metal nitrates is discussed with reference to these results.
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