Mono- and di-nuclear oxorhenium(V) complexes of 4,7-diphenyl-1,10-phenanthroline

• Published in: Polyhedron 2009-12, Vol.28 (18), p.3999-4009
• Main Authors: Machura, B., Świtlicka, A., Wolff, M., Kusz, J., Kruszynski, R.
• Format: Article
• Language: English
• Subjects: 4,7-Diphenyl-1,10-phenanthroline; DFT and TDDFT calculations; Electronic structure; NBO analysis; Rhenium oxocomplexes; X-ray
• ISSN: 0277-5387
• DOI: 10.1016/j.poly.2009.08.036

The reactions of [ReOX 3(AsPh 3) 2] (X = Cl, Br) with 4,7-diphenyl-1,10-phenanthroline (dpphen) have been examined and the complexes [ReO(OMe)X 2(dpphen)] and [Re 2O 3X 4(dpphen) 2]·2/3CH 2Cl 2 (X = Cl, Br) have been obtained. They were characterised by IR, UV–Vis spectroscopy, and single crystal X-ray analysis has been performed for [ReO(OMe)Cl 2(dpphen)] and [Re 2O 3Br 4(dpphen) 2]·2/3CH 2Cl 2. The nature of the frontier orbitals of [ReO(OMe)Cl 2(dpphen)] and [Re 2O 3Br 4(dpphen) 2] and the electronic transitions involved in the absorption spectra have been studied by means of the density functional and time-dependent density functional methods. The reactions of [ReOX 3(AsPh 3) 2] (X = Cl, Br) with 4,7-diphenyl-1,10-phenanthroline (dpphen) have been examined and the complexes [ReO(OMe)X 2(dpphen)] and [Re 2O 3X 4(dpphen) 2]·2/3CH 2Cl 2 (X = Cl, Br) have been obtained. They were characterized by IR, UV–Vis spectroscopy, and single crystal X-ray analysis has been performed for [ReO(OMe)Cl 2(dpphen)] and [Re 2O 3Br 4(dpphen) 2]·2/3CH 2Cl 2. The nature of the frontier orbitals of [ReO(OMe)Cl 2(dpphen)] and [Re 2O 3Br 4(dpphen) 2] and the electronic transitions involved in the absorption spectra have been studied by means of the density functional and time-dependent density functional methods.