Synthesis, molecular structure and DFT studies of tricarbonylrhenium(I) complexes containing nitrogen based bis, tris, tetrakis-(di-2-pyridylaminomethyl)benzene ligands

• Published in: Journal of molecular structure 2016-07, Vol.1115, p.8-16
• Main Authors: Sangilipandi, S., Sutradhar, Dipankar, Kaminsky, Werner, Chandra, Asit K., Mohan Rao, K.
• Format: Article
• Language: English
• Subjects: 1,3,5-tris(di-2-pyridylaminomethyl)benzene; 2,2′-dipyridylamine ligands; Diffraction; Emission analysis; Emission spectroscopy; Ligands; Mathematical analysis; Molecular structure; Synthesis (chemistry); Time dependence; Tricarbonylrhenium(I) complexes
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2016.02.078

The reactions of rhenium starting precursor with the corresponding N,N′-bidentate 2,2′-dipyridylamine ligands (L1−L5) in toluene medium under nitrogen atmosphere leads to the formation of mononuclear tricarbonylrhenium(I) complexes. These complexes are denoted by general formula fac-[Re(L) (CO)3Br] (1–5); where, L = 1,2-bis(di-2-pyridylaminomethyl)benzene (L1), 1,3-bis(di-2-pyridylaminomethyl)benzene (L2), 1,4-bis(di-2-pyridylaminomethyl)benzene (L3), 1,3,5-tris(di-2-pyridylaminomethyl)benzene (L4) and 1,2,4,5-tetrakis(di-2-pyridylaminomethyl)benzene (L5). All these complexes have been synthesized and characterized by FT-IR, 1H NMR, UV–Vis and mass spectroscopic techniques. Emission spectrum for these complexes has also been investigated and found that complex (5) shows maximum emission as compared to other complexes. Moreover, two of the complexes (2 &4) were structurally determined by single crystal X-ray diffraction analysis. The time-dependent DFT calculations were carried out for the complexes (2, 4 &5) which show good agreement with the experimental absorption data. A series of mononuclear tricarbonylrhenium(I) complexes containing 2,2′-dipyridylamine ligands have been prepared by the reaction of rhenium starting precursor with various multidentate 2,2′-dipyridylamine ligands in presence of toluene and they were characterized by spectroscopic techniques. [Display omitted] •2,2′-dipyridylamine based tricarbonylrhenium(I) complexes.•Complexes have supramolecular non-covalent C–H⋯π, anion⋯π (C–O⋯π) interactions.•TDDFT calculations show the values are good agreement with the experimental data.