%0 Generic %A Zhang, Lei %A Xi, Bin %A Liu, Isiah Po-Chun %A M. R. Choudhuri, M. %A Crutchley, Robert J. %A Updegraff, James B. %A Protasiewicz, John D. %A Ren, Tong %D 2009 %T Spectroscopy and Electronic Structures of Ru2(ap)4-alkynyl Compounds %U https://acs.figshare.com/articles/dataset/Spectroscopy_and_Electronic_Structures_of_Ru_sub_2_sub_ap_sub_4_sub_alkynyl_Compounds/2850196 %R 10.1021/ic9000973.s001 %2 https://acs.figshare.com/ndownloader/files/4547935 %K Ru %K theory calculations %K compounds 2 %K diruthenium compounds %K spectroscopic properties %K spectroscopic methods %K model compounds %K cationic derivatives %K Electronic Structures %X A new N,N′-bidentate ligand, 2-(3-isobutoxyanilino)pyridine (HiBuOap), was introduced and used as the ancillary ligand to support highly soluble diruthenium compounds. Thus, the new compounds Ru2(iBuOap)4Cl (1), Ru2(iBuOap)4(CCPh) (2), Ru2(iBuOap)4(CCPh)2 (3), and Ru2(iBuOap)4(CCSiiPr3) (4) 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 Ru2(ap)4-based compounds. The spectroscopic properties of both anionic and cationic derivatives of compounds 2 and 3 were examined with spectroelectrochemistry. Density functional theory calculations performed on model compounds of 2 and 3 provide an in-depth picture of the electronic structures of Ru2(ap)4-based alkynyl compounds and assignment of the observed electronic transitions. %I ACS Publications