Comparative Studies of Some Novel Cu2+ and Fe3+ Chelates Derived From Tricine (L1) by Single Crystal X-ray, Spectroscopic and Biological Data: Applications to Investigate Antitumor Activity
Eman A. Hassan
Chemistry Department, Faculty of Science, Mansoura University, Egypt
Search for more papers by this authorNagwa Nawar
Chemistry Department, Faculty of Science, Mansoura University, Egypt
Search for more papers by this authorCorresponding Author
Mohsen M. Mostafa
Chemistry Department, Faculty of Science, Mansoura University, Egypt
Correspondence
Mohsen M. Mostafa, Chemistry Department, Faculty of Science, Mansoura University, Egypt.
Email: [email protected]
Search for more papers by this authorEman A. Hassan
Chemistry Department, Faculty of Science, Mansoura University, Egypt
Search for more papers by this authorNagwa Nawar
Chemistry Department, Faculty of Science, Mansoura University, Egypt
Search for more papers by this authorCorresponding Author
Mohsen M. Mostafa
Chemistry Department, Faculty of Science, Mansoura University, Egypt
Correspondence
Mohsen M. Mostafa, Chemistry Department, Faculty of Science, Mansoura University, Egypt.
Email: [email protected]
Search for more papers by this authorAbstract
Novel Cu2+ and Fe3+ chelates derived from L1 were synthesized and characterized by single crystal X-ray diffraction. The results indicate that the Fe (III) crystal, [Fe(L1-H)Cl2], has an orthorhombic structure of the type pc2b while the dimeric Cu (II) crystal, [Cu(L1-H)Cl … ClCu(L1-H)], has a monoclinic with space group Cc. X-ray diffraction and spectroscopic studies revealed that L1 acts as monobasic tetradentate with octahedral geometry in Fe (III) crystal while it behaves as dibasic tetradentate with distorted-octahedral in the Cu (II) crystal. Also, the two chelates were characterized by spectral, magnetic and thermal analyses. DFT parameters were used to prove the liberation of a proton from COOH rather than NH groups. The kinetic and thermodynamic parameters of Fe (III) chelate were determined by Coats-Redfern and Horowitz-Metzger methods. Cyclic voltammogram provides information about the oxidation states of Cu (II) and Fe (III) chelates. Antitumor activity against Epitheliod carcinoma (Hela), breast cancer (MCF-7) and antibacterial activities of chelates were investigated.
Supporting Information
| Filename | Description |
|---|---|
| aoc5096-sup-0001-crystal supplementry (1) Eman.docWord document, 1.8 MB |
TABLE S1 Bond lengths (Å) and bond angles (deg.) of [Fe (tric-H)Cl2] by X-ray diffractional analysis TABLE S2 Bond lengths (Å) and bond angles (deg.) of [Cu (tric-H)Cl … ClCu (tric-H)] by X-ray diffractional analysis TABLE S3 Bond lengths of tricine using DFT-method from DMOL3 calculations TABLE S4 Bond angles (o) of tricine using DFT-method from DMOL3 calculations TABLE S5 Bond lengths (Å) of [Fe (tric-H)Cl2] using DFT-method from DMOL3 calculations TABLE S6 Bond angles (o) of [Fe (tric-H)Cl2] using DFT-method from DMOL3 calculations TABLE S7 Bond lengths (Å) of [Cu (tric-H)Cl … ClCu (tric-H)]using DFT-method from DMOL3 calculations TABLE S8 Bond angles (o) of [Cu (tric-H)Cl … ClCu (tric-H)] using DFT-method from DMOL3 calculations FIGURE S1 IR spectrum of [Cu (tric-H)Cl … ClCu (tric-H)] FIGURE S2 IR spectrum of [Fe (tric-H)Cl2] FIGURE S3 UV spectrum of [Cu (tric-H)Cl … ClCu (tric-H)] FIGURE S4 EPR spectrum of [Cu (tric-H)Cl … ClCu (tric-H)] FIGURE S5 Horowitz- Metzger (HM)of (a) 1st step of Fe crystal complex and (a−)1st step, (b) 2nd step, and (c) 3rd step of Cu crystal complex FIGURE S6 Antibacterial and antifungal effects of Fe complex FIGURE S7 Molecular modeling of (a) tricine, (b) electron density, (c) HOMO and (d) LUMO FIGURE S8 Molecular modeling of (a) [Cu (tric-H)Cl … ClCu (tric-H)], (b) electron density, (c) HOMO and (d) LUMO |
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