Complex salts of [ReII(NO)Br4(pyz)]−: synthesis, crystal structures, and DFT studies

Pacheco, Mario; Cuevas, Alicia; González-Platas, Javier; Gancheff, Jorge S.; Kremer, Carlos

doi:10.6084/m9.figshare.1153729.v4

gcoo_a_959003_sm2793.docx (18.58 kB)

Complex salts of [Re^II(NO)Br₄(pyz)]⁻: synthesis, crystal structures, and DFT studies

Version 4 2015-02-04, 14:14

Version 3 2015-02-04, 14:14

Version 2 2014-11-21, 16:49

Version 1 2014-12-17, 00:00

journal contribution

posted on 2015-02-04, 14:14 authored by Mario Pacheco, Alicia Cuevas, Javier González-Platas, Jorge S. Gancheff, Carlos Kremer

Two nitrosyl Re(II) complexes formulated as [Ni(bipy)₃][Re(NO)Br₄(pyz)]₂ and [Cu(bipy)₂Br][ReNOBr₄(pyz)] (pyz = pyrazine, bipy = 2,2′-bipyridine) were synthesized and characterized by single-crystal X-ray diffraction. The pyrazine in [Re(NO)Br₄(pyz)]⁻ was not able to act as bridge toward a second metal ion, and the two salts were obtained. Computational studies at the density functional level of theory show that the charge on the nitrogen, which could be available for bridging, is dramatically reduced to less than half, decreasing its capability to bind a second metal ion.