A new Zn phenanthroline–maleate crystal
Slow evaporation yields [Zn(phen)(maleate)(H2O)]·H2O, a distorted square-pyramidal complex with a 3.45 eV DFT gap and H-bond-dominated packing.
Source
New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential
Study at a glance
- Design
- Other — Crystal structure, periodic DFT, and secondary MIC assays of a Zn–phenanthroline–maleate complex
- N
- Coordination-chemistry characterization — no cohort N
- Population
- Zn(II) phenanthroline/maleate coordination compound
- Outcome
- Structure, electronics, and weak antibacterial activity vs S. mutans
Structured fields used in claim comparison tables when every cited study has a complete layer.
What they did
They mixed phenanthroline, maleic acid, and ZnCl2, adjusted pH to about 7, and grew crystals over ~7 days. Single-crystal XRD, PXRD, FT-IR/Raman, DSC, Hirshfeld analysis, and CASTEP periodic-DFT mapped structure and electronics. Antibacterial MIC tests and docking were secondary.
What they found
Zn is distorted square pyramidal in triclinic P-1 packing. Hirshfeld surfaces are dominated by H···O/O···H contacts (30.6%) with C···C π-stacking (9.0%). Periodic-DFT gives a 3.45 eV gap. Elemental analysis matched the hydrate formula. MIC against S. mutans was 1000 μg/mL, far weaker than gentamicin.
The limits
What it doesn't show
Antibacterial potency is modest and Gram-negative E. coli was inactive, so this is not a drug candidate. Docking ΔG values are computational, not measured binding. Optical/electronic properties were not tested in devices.
Key terms
- Coordination compound
- A complex in which ligands bind a metal ion through dative bonds.
- Square pyramidal
- Five-coordinate geometry with a square base and an axial ligand; here Zn is distorted from ideal.
- Hirshfeld surface
- A crystal-packing map that quantifies intermolecular contact types (H-bonds, π-stacking).
- Periodic DFT
- Density functional theory applied to the crystal unit cell rather than an isolated molecule.
- 1,10-Phenanthroline
- Rigid N,N-chelating aromatic ligand used to bind Zn(II).
Flashcards
Research intelligence for this paper
See its role on concept claims, tensions it is part of, placement history, and related discoveries.
Quiz yourself
The new complex’s metal center is:
Common questions
What ligands surround zinc?
1,10-Phenanthroline, maleate, and a coordinated water, plus a lattice water.
How was the structure proven?
Single-crystal XRD (CCDC 2490001) plus matching PXRD and combustion analysis.
What dominates crystal packing?
Hydrogen bonds (H···O/O···H 30.6%), with some phen π-stacking.
Is this a potent antibiotic?
No—MIC 1000 μg/mL vs S. mutans versus gentamicin 0.24 μg/mL.
More on Coordination chemistry