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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Mirzaeva, Irina V. Mainichev, Dmitry A. Kozlova, Svetlana G. |
| Description | Author Affiliation: Mirzaeva IV ( Nikolaev Institute of Inorganic Chemistry SB RAS , Lavrentiev Ave., 3, Novosibirsk, 630090 Russia.); Mainichev DA ( Nikolaev Institute of Inorganic Chemistry SB RAS , Lavrentiev Ave., 3, Novosibirsk, 630090 Russia.); Kozlova SG ( Nikolaev Institute of Inorganic Chemistry SB RAS , Lavrentiev Ave., 3, Novosibirsk, 630090 Russia.) |
| Abstract | (103)Rh NMR parameters and the bonding structure of three complexes of [Cp*RhX2]2, where X = Cl, Br, or I, have been studied with the help of natural bond orbitals (NBOs) and natural localized molecular orbitals (NLMOs). The complexes of [Cp*RhX2]2, where X = Cl, Br, or I, have similar bonding structures, with the major difference being in the degree of covalency of the Rh-X bonds. The decomposition of (103)Rh NMR shielding into diamagnetic, paramagnetic, and spin-orbit terms shows that normal halogen dependence (NHD) of the (103)Rh NMR shift is defined mostly by the paramagnetic term, with the spin-orbit term being significantly smaller. The decomposition of (103)Rh shielding into spin-free NBO and NLMO contributions shows that (103)Rh shielding is dominated by Rh d-orbital deshielding contributions. We explain the NHD of the (103)Rh NMR shift with the increase in the energies of the virtual antibonding Rh-X orbitals along the X = Cl, Br, and I series. |
| ISSN | 10895639 |
| Issue Number | 11 |
| Journal | The Journal of Physical Chemistry A |
| Volume Number | 120 |
| e-ISSN | 15205215 |
| Language | English |
| Publisher | American Chemical Society (United States) |
| Publisher Date | 2016-03-24 |
| Publisher Place | United States |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Physical chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Medicine Physical and Theoretical Chemistry |
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