| Title | Metal-based chirality and spin state change in 16-electron CpML2 systems: a computational study of CpW(NO)(PH3) |
| Publication Type | Journal Article |
| Year of Publication | 1998 |
| Authors | Smith, KM, Poli, R, Legzdins, P |
| Journal | Chemical Communications |
| Pagination | 1903-1904 |
| Date Published | Sep |
| Type of Article | Article |
| ISBN Number | 1359-7345 |
| Keywords | alkane, ALKYL, BOND ACTIVATION, C-H ACTIVATION, EFFECTIVE CORE POTENTIALS, INTERMEDIATE, IRIDIUM(III) COMPLEXES, METHANE, MOLECULAR CALCULATIONS, REACTIVITY |
| Abstract | Density functional theory calculations indicate that CpW(NO)(PH3) possesses a planar triplet ground state, a result with significant implications for the inversion of configuration of 16e, d(6) CpML2 species. |
| URL | <Go to ISI>://000075737000060 |
