| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1312968 | Inorganica Chimica Acta | 2006 | 8 Pages |
Abstract
DFT methods provide a good reproduction of the electronic absorption and emission, comparing well with CIS results, for [(Me3P)Au(p-SC6H4CH3)], but show some limitations in the case of binuclear [Au2(p-SC6H4CH3)2(dppm)], despite a good modeling of the Auâ¯Au distance. Its LUMO is Au-Au bonding and is involved in the excitations.
Related Topics
Physical Sciences and Engineering
Chemistry
Inorganic Chemistry
Authors
Paulo J. Costa, Maria José Calhorda,