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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.
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What is the formula of the new zinc complex?
[Zn(phen)(maleate)(H2O)]·H2O.
Source: New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential · DOI · quote verified
What coordination geometry does XRD show at Zn?
Distorted square pyramidal.
Source: New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential · DOI · quote verified
How were crystals grown?
Slow solvent evaporation after pH adjustment to ~7.
Source: New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential · DOI · quote verified
What Hirshfeld contact is most abundant?
H···O/O···H hydrogen-bond contacts at 30.6%.
Source: New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential · DOI · quote verified
What do C···C contacts (9.0%) indicate?
π–π stacking between phen ligands.
Source: New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential · DOI · quote verified
What electronic gap did periodic DFT give?
A direct gap of about 3.45 eV.
Source: New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential · DOI · quote verified
Where is the CIF deposited?
CCDC 2490001.
Source: New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential · DOI · quote verified
What MIC was found vs S. mutans?
1000 μg/mL.
Source: New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential · DOI · quote verified
What starting Zn salt was used?
Zinc chloride, with phen monohydrate and maleic acid.
Source: New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential · DOI · quote verified
Which spectroscopies were assigned with DFT?
FT-IR and Raman vibrational modes.
Source: New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential · DOI · quote verified