figshare
Browse
gcoo_a_909035_sm1863.doc (1.28 MB)

The supramolecular assembly of tetraaqua-(pyridine-2,5-dicarboxylato)-copper(II) complex: crystal structure, TD-DFT approach, electronic spectra, and photoluminescence study

Download (0 kB)
Version 3 2014-05-21, 16:37
Version 2 2014-05-21, 16:37
Version 1 2014-04-03, 00:00
journal contribution
posted on 2014-05-21, 16:37 authored by Soumen Manna, Soumen Mistri, Ennio Zangrando, Subal Chandra Manna

The copper(II) complex, {[Cu(2,5-pdc)(H2O)4]·H2O} (1) [2,5-pdc = pyridine-2,5-dicarboxylate], has been synthesized and characterized by elemental analysis, IR spectroscopy, and X-ray crystallography. The metal shows a distorted octahedral coordination sphere and in solid state the complex forms a 3-D supramolecular network via hydrogen bonding and off-center anti-parallel ππ stacking interactions between py rings. At room temperature, 1 exhibits fluorescence in methanolic solution [λex = 226 nm, λem = 309, 330, and 341 nm]. The geometry optimization at the B3LYP/LanL2DZ level led to a five-coordinate copper having a distorted square pyramidal geometry. The electronic spectrum of this compound is compared with the results obtained by employing density functional theory (DFT) and time dependent density functional theory calculations.

History

Usage metrics

    Journal of Coordination Chemistry

    Categories

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC