Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of p-tolylimido rhenium(V) complexes of 2,2′-dipyridylamine

• Published in: Polyhedron Vol. 53; pp. 83 - 90
• Main Authors: Machura, B., Gryca, I.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 10.04.2013
• Subjects: 2,2′-Dipyridylamine; DFT and TDDFT calculations; Electronic structure; Imido rhenium complexes; NBO analysis; X-ray; Imido rhenium complexes; 2,2′-Dipyridylamine; Electronic structure; X-ray; DFT and TDDFT calculations; NBO analysis
• ISSN: 0277-5387
• DOI: 10.1016/j.poly.2013.01.007

The paper concerns two novel imido rhenium(V) complexes [Re(p-NC6H4CH3)Cl(OMe)(Hdpa)(PPh3)]ReO4 (1) and [Re(p-NC6H4CH3)Br(OMe)(Hdpa)-(PPh3)]ReO4 (2). The compounds have been synthesized and characterised spectroscopically and structurally (by single-crystal X-ray diffraction). The experimental studies on 1 have been accompanied computationally by the density functional theory (DFT) and time-dependent DFT calculations. Additional information about the Re–NR bond characteristics in [Re(p-NC6H4CH3)Cl(OMe)(dpa)(PPh3)]+ was obtained by NBO analysis. The imido rhenium(V) complexes [Re(p-NC6H4CH3)X(OMe)(Hdpa)(PPh3)]ReO4 (Hdpa=2,2′-dipyridylamine and X=Cl in 1 and Br in 2) have been synthesized and characterised spectroscopically and structurally (by single-crystal X-ray diffraction). The experimental studies on 1 have been accompanied computationally by the density functional theory (DFT) and time-dependent DFT calculations. Additional information about the Re–NR bond characteristics in [Re(p-NC6H4CH3)Cl(OMe)(Hdpa)(PPh3)]+ was obtained by NBO analysis.