This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Research Article
Shahzad Sharif
Govt College University, Lahore
Corresponding Author
ORCiD: https://orcid.org/0000-0001-5400-1154
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This work is licensed under a CC BY 4.0 License. Read Full License
A new ytterbium(III) complex, (DMAH2)3[Yb(Pydc)3].4H2O (1) {Pydc = Pyridine-2,6-dicarboxylate anion, DMAH = Dimethylamine} has been prepared under mild solvothermal conditions and characterized by elemental analysis, IR spectroscopy, thermal analysis and single crystal X-ray diffraction. The DMAH molecules in 1, generated in situ from hydrolysis of N,N-dimethylformamide are responsible to assemble 2D coordination polymers through N-H∙∙∙O and O-H∙∙∙O hydrogen bonding. Magnetic susceptibility measurements indicate that the complex (1) obeys the Curie Weiss law and the overall magnetic behavior is typical for the presence of weak antiferromagnetic exchange coupling interactions. Theoretical data for geometrical parameters of complex 1 agree well with the experimental data. Large HOMO-LUMO energy gap of 4.33 eV has provided kinetic stability to the complex 1. NBO analysis reflects that intramolecular charge transfer occurred between ligand and metal orbitals with the highest stabilization energy of 1024.04 kcal/mol. The negative electrostatic potential at the nitrogen and dianionic pyridine-2,6-dicarboxylate regions confirms that these are dynamic locations for Yb(III) binding.
Keywords
Ytterbium(III), Pyridine-2,6-dicarboxylic acid, X-ray structure, magnetic properties, DFT computation
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This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Research Article
Shahzad Sharif
Govt College University, Lahore
Corresponding Author
ORCiD: https://orcid.org/0000-0001-5400-1154
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
History
CURRENT STATUS: Posted
Version 1
Posted 02 Nov, 2021
No community comments so far
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
License:
This work is licensed under a CC BY 4.0 License. Read Full License
A new ytterbium(III) complex, (DMAH2)3[Yb(Pydc)3].4H2O (1) {Pydc = Pyridine-2,6-dicarboxylate anion, DMAH = Dimethylamine} has been prepared under mild solvothermal conditions and characterized by elemental analysis, IR spectroscopy, thermal analysis and single crystal X-ray diffraction. The DMAH molecules in 1, generated in situ from hydrolysis of N,N-dimethylformamide are responsible to assemble 2D coordination polymers through N-H∙∙∙O and O-H∙∙∙O hydrogen bonding. Magnetic susceptibility measurements indicate that the complex (1) obeys the Curie Weiss law and the overall magnetic behavior is typical for the presence of weak antiferromagnetic exchange coupling interactions. Theoretical data for geometrical parameters of complex 1 agree well with the experimental data. Large HOMO-LUMO energy gap of 4.33 eV has provided kinetic stability to the complex 1. NBO analysis reflects that intramolecular charge transfer occurred between ligand and metal orbitals with the highest stabilization energy of 1024.04 kcal/mol. The negative electrostatic potential at the nitrogen and dianionic pyridine-2,6-dicarboxylate regions confirms that these are dynamic locations for Yb(III) binding.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
This is a list of supplementary files associated with this preprint. Click to download.
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