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Polymer complexes. LXXVIII. Synthesis and characterization of supramolecular uranyl polymer complexes: Determination of the bond lengths of uranyl ion in polymer complexes
Author(s) -
Diab M.A.,
Nozha S.G.,
ElSonbati A.Z.,
ElMogazy M.A.,
Morgan Sh.M.
Publication year - 2019
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.5153
Subject(s) - chemistry , uranyl , crystallography , supramolecular chemistry , tautomer , homo/lumo , bond length , polymer , hydrogen bond , molecule , stereochemistry , crystal structure , ion , organic chemistry
The UO 2 (II) polymer complexes (1–5) of azo dye ligands 5(4`‐derivatives phenylazo)‐8‐hydroxy‐7‐quinolinecarboxaldehyde (HL x ) were prepared and characterized by elemental analysis, 1 H NMR, IR spectra, thermal analysis and X‐ray diffraction analysis (XRD). The molecular geometrical structures and quantum chemical of the ligands (HL x ) and their tautomeric forms (D and G) were calculated. Molecular docking between the HL x ligands and their tautomeric form with two receptors of the breast cancer (1JNX) and the prostate cancer (2Q7K) was discussed. From the histogram of the HOMO–LUMO energy gap (ΔE) and the estimated free energy of binding of the receptors of prostate cancer (2Q7K) and breast cancer (1JNX) for the ligands (HL x ), it is observed that the ΔE values of the ligands (HL x ) increases in the order HL 2 < HL 3 < HL 4 < HL 1 < HL 5 . The electronic structures and coordination were determined from a framework for the modeling of the formed polymer complexes. From the IR spectra of the polymer complexes, the symmetric stretching frequency υ 3 values of UO 2 2+ were used for the determination of the force constant ( F U‐O (in 10 −8 N/Ả)) and the bond length ( R U‐O (Ả)) of the U–O bond by using Wilson, G. F. matrix method, McGlynn & Badger's formula and El‐Sonbati equations. The plot of the bond distance r U‐O (r 1 , r 2 , r 3 , and r t ) vs . υ 3 was showed straight lines with increase in the value of υ 3 and decrease in r U‐O .