Zhang, Lei Xi, Bin Liu, Isiah Po-Chun M. R. Choudhuri, M. Crutchley, Robert J. Updegraff, James B. Protasiewicz, John D. Ren, Tong Spectroscopy and Electronic Structures of Ru<sub>2</sub>(ap)<sub>4</sub>-alkynyl Compounds A new N,N′-bidentate ligand, 2-(3-isobutoxyanilino)pyridine (H<sup><i>i</i></sup>BuOap), was introduced and used as the ancillary ligand to support highly soluble diruthenium compounds. Thus, the new compounds Ru<sub>2</sub>(<sup><i>i</i></sup>BuOap)<sub>4</sub>Cl (<b>1</b>), Ru<sub>2</sub>(<sup><i>i</i></sup>BuOap)<sub>4</sub>(CCPh) (<b>2</b>), Ru<sub>2</sub>(<sup><i>i</i></sup>BuOap)<sub>4</sub>(CCPh)<sub>2</sub> (<b>3</b>), and Ru<sub>2</sub>(<sup><i>i</i></sup>BuOap)<sub>4</sub>(CCSi<sup>i</sup>Pr<sub>3</sub>) (<b>4</b>) were prepared and characterized by both voltammetric and spectroscopic methods, and their physical properties were found to be quite similar to those of the previously reported Ru<sub>2</sub>(ap)<sub>4</sub>-based compounds. The spectroscopic properties of both anionic and cationic derivatives of compounds <b>2</b> and <b>3</b> were examined with spectroelectrochemistry. Density functional theory calculations performed on model compounds of <b>2</b> and <b>3</b> provide an in-depth picture of the electronic structures of Ru<sub>2</sub>(ap)<sub>4</sub>-based alkynyl compounds and assignment of the observed electronic transitions. Ru;theory calculations;compounds 2;diruthenium compounds;spectroscopic properties;spectroscopic methods;model compounds;cationic derivatives;Electronic Structures 2009-06-15
    https://acs.figshare.com/articles/dataset/Spectroscopy_and_Electronic_Structures_of_Ru_sub_2_sub_ap_sub_4_sub_alkynyl_Compounds/2850196
10.1021/ic9000973.s001