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| Content Provider | Royal Society of Chemistry (RSC) |
|---|---|
| Author | Walter, Marc D. Maron, Laurent Ren, Wenshan Zi, Guofu Lukens, Wayne W. |
| Copyright Year | 2013 |
| Abstract | Bipyridyl thorium metallocenes [η5-1,2,4-(Me3C)3C5H2]2Th(bipy) (1) and [η5-1,3-(Me3C)2C5H3]2Th(bipy) (2) have been investigated by magnetic susceptibility and computational studies. The magnetic susceptibility data reveal that 1 and 2 are not diamagnetic, but they behave as temperature independent paramagnets (TIPs). To rationalize this observation, density functional theory (DFT) and complete active space self-consistent field (CASSCF) calculations have been undertaken, which indicated that Cp′2Th(bipy) has indeed a Th(IV)(bipy2−) ground state (f0d0π*2, S = 0), but the open-shell singlet (f0d1π*1, S = 0) (almost degenerate with its triplet congener) is only 9.2 kcal mol−1 higher in energy. Complexes 1 and 2 react cleanly with Ph2CS to give [η5-1,2,4-(Me3C)3C5H2]2Th[(bipy)(SCPh2)] (3) and [η5-1,3-(Me3C)2C5H3]2Th[(bipy)(SCPh2)] (4), respectively, in quantitative conversions. Since no intermediates were observed experimentally, this reaction was also studied computationally. Whereas coordination of Ph2CS to 2 in its S = 0 ground state is not possible, Ph2CS can coordinate to 2 in its triplet state (S = 1) upon which a single electron transfer (SET) from the (bipy2−) fragment to Ph2CS followed by C–C coupling takes place. |
| Starting Page | 1168 |
| Ending Page | 1174 |
| Page Count | 7 |
| File Format | HTM / HTML PDF |
| ISSN | 20416520 |
| Volume Number | 4 |
| Issue Number | 3 |
| Journal | Chemical Science |
| DOI | 10.1039/c2sc22013j |
| Language | English |
| Publisher | Royal Society of Chemistry |
| Access Restriction | Open |
| Subject Keyword | Hartree\u2013Fock method Complete active space Biological specificity Density functional theory Thorium Magnetic susceptibility Diamagnetism |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry |
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