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Manganese(IV) complex with a polydentate Schiff base ligand: synthesis, crystal structure, TDDFT calculation, electronic absorption and EPR spectral study

Manna, Soumen
•
Mistri, Soumen
•
Bhunia, Apurba
altro
Manna, Subal Chandra
2017
  • journal article

Periodico
JOURNAL OF COORDINATION CHEMISTRY
Abstract
A six-coordinate Mn(IV) complex, [Mn(H2L)2] (1) [H4L = 2-methoxy-6-(tris(hydroxymethyl)methyliminomethyl)phenol], was synthesized and characterized by elemental analysis, single-crystal X-ray crystallography, FTIR, UV–Vis electronic absorption, and EPR spectroscopy. The single-crystal structural determination reveals that the complex crystallizes in tetragonal space group P41212 and the tridentate Schiff base ligands are arranged in mer configuration chelating manganese, which exhibits as slightly distorted octahedral coordination sphere with a N2O4 chromophore. Weak hydrogen bonding interactions of uncoordinated hydroxyl groups result in a 2-D supramolecular structure. The UV–Vis electronic absorption and IR spectral data of 1 have been compared with the results obtained by employing DFT and time-dependent density functional theory calculation using B3LYP, B3PW91, and MPW1PW91 functionals, with 6-31G (d-p) and LanL2MB basis sets. The results of these calculations are functional-dependent and, among those used, B3PW91 proved to better reproduce the experimental results.
DOI
10.1080/00958972.2016.1248949
WOS
WOS:000392596500007
Archivio
http://hdl.handle.net/11368/2901748
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84992748453
http://www.tandfonline.com/doi/full/10.1080/00958972.2016.1248949
Diritti
closed access
FVG url
https://arts.units.it/request-item?handle=11368/2901748
Soggetti
  • crystal structure

  • DFT

  • electronic spectra

  • Manganese(IV) complex...

  • supramolecule

  • Physical and Theoreti...

  • Materials Chemistry25...

Scopus© citazioni
4
Data di acquisizione
Jun 14, 2022
Vedi dettagli
Web of Science© citazioni
6
Data di acquisizione
Mar 28, 2024
Visualizzazioni
3
Data di acquisizione
Apr 19, 2024
Vedi dettagli
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