Thorium electronic structure

The electronic structure of the alkoxide complexes Cp3U(OR) and Cp3Th(OR) has been investigated by He(i) and He(n) UV photoelectron spectroscopy combined with SGF Xa-DVM calculations. Full relativistic Dirac-Slater calculations were also carried out for the thorium complexes.67 Comparative relativistic effective core potential ab initio calculations have been reported for both Th(iv) and U(iv) Cp3AnL (L = Me, BH4) complexes.68... 

Fourth, the difference in localization between cl electrons and s electrons becomes less for larger quantum numbers (the difference is less for the 4d series and especially so for the 5d series, in comparison to the 3d series) and is also less far to the left in each series. Both trends are expected intuitively from consideration of Ihe potentials and the orbits and they will be apparent in the electronic structure. In titanium, at the left end of the transition series, the 3d states will be much more like s and p valence states and will contribute to the bonding. Even at the far left of the 5/ series, the / levels will behave as valence states and will form bands in metallic thorium (Freeman and Koelling, 1974). These two trends—a decrease in the extent of localization as we move left in each series and as we move down in the periodic table—constitute the two most important trends in the transition series. They will show up in different ways in different systems, but have the same origin. 

Thorium, triaquatetranitrato-structure, 99 Thymolphthalexone mctallochromic indicator, 557 Time dependent peturbation theory electron transfer, 342 Tin... 

The oxidation state of IV demonstrated by thorium is then analogous to the IV oxidation state of cerium. From the behavior of uranium, neptunium and plutonium it must be deduced that as many as three of the assumed 3f electrons are readily given up, so that the failure of thorium to demonstrate an oxidation state of III is accounted for. On the basis of this hypothesis, elements 95 and 96 should exhibit very stable III states in fact, element 96 should exhibit the III state almost exclusively because, with its seven 3f electrons, it should have an electron structure analogous to that of gadolinium, with its seven 4f electrons. 

Eliav, E., Landau, A., Ishikawa, Y., Kaldor, U. Electronic structure of eka-thorium (element 122) compared with thorium. J. Phys. B. 35, 1693 (2002)... 

Here we will discuss the first few studies of reactivity of actinide-containing complexes for early actinides elements, such as bis(pentamethylcyclopentadienyl) uranium(IV) and thorium(IV) complexes [5,7], and bis(imido) uranium complexes. [47] Related studies were later published in the literature, [51-53] and the reader can refer to them for further illustration. These studies further demonstrated that density functional theory is a useful tool to probe the electronic structures and reactivity of actinide complexes. 

In 1976 cerocene Ce(CgH8)2 was synthesized by Greco et al. as a lanthanide analogue to uranocene [60]. In their 1983 quasirelativistic self-consistent field-scattered wave study, Rosch and Streitwieser found an unexpected similarity of the electronic structure of cerocene to the one of the heavier homologue thorocene, bis( 7 -cyclooctatetraenyl)thorium(IV), as well as to uranocene, i.e., an unprecedented involvement... 

Application of this picture to the present thorium acyl system (J,) suggests that a hydrogen atom migration to the electron deficient carbenoid p orbital must occur from a conformation (J) other than that found in the crystal structure (H) (Figure 1) to yield the cis product. These relationships are illustrated in eqs.(7) and (8) ... 

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