Cu(II), Ni(II), and Hg(II) thiocyanate complexes incorporating 4,5-diazafluoren-9-one: synthesis, spectroscopic characterization, X-ray studies, and magnetic properties

Abstract

This article presents a combined experimental and computational study of the complexes [Cu(dafone) 2 (SCN) 2 ] (1), [Ni(dafone) 2 (SCN) 2 ] (2) and [Hg(dafone) (SCN) 2 ] (3), where dafone stands for 4,5-diazafluoren-9-one. The compounds have been studied by IR, UV-Vis spectroscopy, and single crystal X-ray diffraction. The electronic structures of these complexes have been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of 1, 2, and 3 have been calculated with the time-dependent DFT method, and their UV-Vis spectra have been discussed on this basis.Keywords Copper(II) Á Nickel(II) Á Mercury(II) Á 4,5-Diazafluoren-9-one Á X-ray structure Á DFT calculations B. Machura (&) Á M. Wolff Á J. Palion Á A. Ś witlicka Á I. Nawrot

Polyhalide Ions (Br82– and I2Br62–) and Chains (···Br3–···Br2··· and ···IBr4–···) Stabilised by Using Cu(dafone)32+ as Counter Ion (dafone = 4,5‐Diazafluoren‐9‐one)

“…The emission of dafone in solution undergoes a significant redshift (from 420 nm to about 500 nm) upon chelation with Cu II . This is in contrast to what was observed for mono‐ and bis‐chelates of dafone, which generally show no significant shift of the emission band 7j,9a. This may be taken as an indication of the structural strain caused in the ligand by chelation in Cu(dafone) 3 2+ .…”

Thiocyanate copper complexes with pyrazole-derived ligands – synthesis, crystal structures, DFT calculations and magnetic properties

“…[7][8][9][10][11] The current studies were undertaken as an extension of our research concerning examination of the role of N-donor ligands in structure formation of thiocyanate copperIJII) complexes. [12][13][14][15][16][17] The previous investigations confirmed a cooperative impact of an N-heterocyclic ligand and an auxiliary thiocyanate ion on the final molecular architecture of copper coordination compounds. For pyrazole-based ligands, we reported the formation of two dimensional [CuIJpz) 2 (SCN) 2 ] n (ref.…”

Coordination chemistry and applications of versatile 4,5-diazafluorene derivatives

“…Dafo has been used as a ligand for metals across the periodic table: Mn, 43 Co, 44,45 Ni, [46][47][48] Cu, 44,[48][49][50][51][52][53][54][55][56][57][58][59][60][61][62] Zn, 7 Mo, 63 Ru, 9,[64][65][66][67][68][69][70][71][72][73] Pd, 17,44,[74][75][76][77][78][79][80][81][82][83][84][85][86][87] Ag, [88]…”