10.6084/m9.figshare.9219851.v3
Rwaida Yaseen Ahmed Alshwafy
Rwaida Yaseen Ahmed
Alshwafy
Abdelrahman A. Dahy
Abdelrahman A.
Dahy
Ismail Warad
Ismail
Warad
Refaat M. Mahfouz
Refaat M.
Mahfouz
Synthesis and DFT calculations of new ruthenium(II) nitrosyl complexes using <i>cis</i>-fac-dichlorotetrakis(dimethylsulfoxide)ruthenium(II) precursor and different oximes as sources of nitrosyl ligand
Taylor & Francis Group
2020
Ruthenium-nitrosyl complexes
spectral analysis
thermogravimetric measurements
DFT Calculations
2020-01-20 09:24:51
Journal contribution
https://tandf.figshare.com/articles/journal_contribution/Synthesis_and_DFT_calculations_of_new_ruthenium_II_nitrosyl_complexes_using_i_cis_i_-fac-dichlorotetrakis_dimethylsulfoxide_ruthenium_II_precursor_and_different_oximes_as_sources_of_nitrosyl_ligand/9219851
<p>Three NO<sup>+</sup>-ruthenium(II) complexes were prepared by using <i>cis</i>-[RuCl<sub>2</sub>(DMSO)<sub>4</sub>] as precursor, <b>P</b>, and the compounds benzohydroxamic acid (BHA), <b>1′</b>, anti-diphenylglyoxime (H<sub>2</sub>dpg), <b>2′</b>, and dimethylglyoxime (H<sub>2</sub>dmg), <b>3′</b>, as sources of NO moiety. The three complexes [RuCl<sub>2</sub>(DMSO)<sub>3</sub>(NO)]<sup>+</sup>(BA)<sup>−</sup>, <b>1</b>, [RuCl<sub>2</sub>(DMSO)<sub>3</sub>(NO)]<sup>+</sup>(Hdpg)<sup>−</sup>, <b>2</b>, and [RuCl<sub>2</sub>(DMSO)<sub>3</sub>(NO)]<sup>+</sup>(Hdmg)<sup>−</sup>, <b>3</b>, were characterized by (FT-IR, NMR, UV-Vis) spectroscopy, thermogravimetry, and microanalysis. From FT-IR spectral data, two modes of coordination of DMSO to Ru atom through both S and O atoms were detected for <b>1</b> and <b>2</b>. For <b>3</b>, only S coordination was reported. Computational studies on the [RuCl<sub>2</sub>(DMSO)<sub>3</sub>(NO)]<sup>+</sup> cationic parts, <b>1″</b>, <b>2″</b> and <b>3″</b>, of the investigated complexes <b>1</b>, <b>2</b> and <b>3</b> were carried out by DFT. The molecular geometry and mode of attachment of Ru(II) with DMSO were performed with the B3LYP/LANL2DZ level of theory and basis set. Theoretical to the experimental agreement was achieved for analysis of IR data of the investigated complexes. Additional information about binding between the ruthenium atom and the DMSO ligand has been obtained by NBO analysis.</p>