The monocationic Cu-phen mononuclear complex was assembled under ultrasonic vibration in a high yield, the presence of one water-bridge connecting both inner with outer-sphere bromides in {[Cu(phen)₂Br..]..H₂O..Br} was confirmed by XRD-crystal measurement. Moreover, the complex was analyzed by CHN-EA, FT-IR, MS, EDX, UV–Vis., and TGA. The XRD-diffraction analyses indicated the formation of distorted square pyramid [CuBr(phen)₂]Br·H₂O complex geometry, where the uncoordinated H₂O behaved as a bridge-molecule connecting outer-sphere Br^- anion with inter-sphere one via two short hydrogen bonds. The thermal decomposition behavior via TG/DTG was also recorded. Moreover, to evaluate the complex stability over time in an aqueous medium the time-repentance spectrophotometric method was performed. The [CuBr(phen)₂]Br DFT/B3LYP optimized parameters and Hirschfield surface analysis (HSA) computations were matched to the experimental XRD-structural parameters and XRD-packing results respectively in order to evaluate the accuracies of the B3LYP and HSA theory levels on such complexes.

Title

Ultrasonic synthesis, XRD/HSA-interactions, DFT, time-dependence spectrophotometric stability and thermal analysis of the water-bridge {[Cu(phen)2Br]Br·H2O} complex

Publisher

Journal of King Saud University - Science

Publisher Country

Saudi Arabia

Publication Type

Both (Printed and Online)

Volume

33

Year

2021

Pages

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