Excitation and emission properties of Zn(II) Schiff base complex by combined crystallographic, spectroscopic and DFT studies

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Abstract

The structure and photophysical properties of the Zn(II) complex with the novel fluorescent Schiff base ligand L: (E)-N′-((2-hydroxynaphthalen-1-yl) ethylene)acetohydrazide have been investigated. X-ray crystallography has proved the neutral, mononuclear complex: [ZnL2]·H2O·DMF, ZnL. The crystal packing proves intramolecular-interactions between the alternating naphthalene rings. Photophysical measurements of the complex in solvents of varying polarity (DCM, THF and DMSO) provide evidence for the formation of molecular aggregates in non-polar solvents that enhance the energy of the S0-S1 level. In the solid states, the complex exhibits unusual blue-shifted emission with respect to the ligand, due to excited state intermolecular proton transfer (ESIPT) within the ZnL molecules in the lattice. The experimental measurements are also complimented by DFT and TD-DFT calculations in the gas-phase and solution states.

Original languageEnglish
Pages (from-to)96-103
Number of pages8
JournalJournal of Photochemistry and Photobiology A: Chemistry
Volume314
DOIs
Publication statusPublished - Jan 1 2016

Fingerprint

Schiff Bases
Discrete Fourier transforms
imines
Ligands
ligands
Proton transfer
X ray crystallography
Naphthalene
Dimethyl Sulfoxide
Excited states
naphthalene
crystallography
excitation
polarity
Ethylene
ethylene
Gases
vapor phases
solid state
Crystals

Keywords

  • Aggregation
  • Crystal structure
  • DFT
  • Emission
  • Zinc

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Physics and Astronomy(all)

Cite this

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title = "Excitation and emission properties of Zn(II) Schiff base complex by combined crystallographic, spectroscopic and DFT studies",
abstract = "The structure and photophysical properties of the Zn(II) complex with the novel fluorescent Schiff base ligand L: (E)-N′-((2-hydroxynaphthalen-1-yl) ethylene)acetohydrazide have been investigated. X-ray crystallography has proved the neutral, mononuclear complex: [ZnL2]·H2O·DMF, ZnL. The crystal packing proves intramolecular-interactions between the alternating naphthalene rings. Photophysical measurements of the complex in solvents of varying polarity (DCM, THF and DMSO) provide evidence for the formation of molecular aggregates in non-polar solvents that enhance the energy of the S0-S1 level. In the solid states, the complex exhibits unusual blue-shifted emission with respect to the ligand, due to excited state intermolecular proton transfer (ESIPT) within the ZnL molecules in the lattice. The experimental measurements are also complimented by DFT and TD-DFT calculations in the gas-phase and solution states.",
keywords = "Aggregation, Crystal structure, DFT, Emission, Zinc",
author = "{Al Rasbi}, {Nawal K.} and John Husband",
year = "2016",
month = "1",
day = "1",
doi = "10.1016/j.jphotochem.2015.08.007",
language = "English",
volume = "314",
pages = "96--103",
journal = "Journal of Photochemistry and Photobiology A: Chemistry",
issn = "1010-6030",
publisher = "Elsevier",

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TY - JOUR

T1 - Excitation and emission properties of Zn(II) Schiff base complex by combined crystallographic, spectroscopic and DFT studies

AU - Al Rasbi, Nawal K.

AU - Husband, John

PY - 2016/1/1

Y1 - 2016/1/1

N2 - The structure and photophysical properties of the Zn(II) complex with the novel fluorescent Schiff base ligand L: (E)-N′-((2-hydroxynaphthalen-1-yl) ethylene)acetohydrazide have been investigated. X-ray crystallography has proved the neutral, mononuclear complex: [ZnL2]·H2O·DMF, ZnL. The crystal packing proves intramolecular-interactions between the alternating naphthalene rings. Photophysical measurements of the complex in solvents of varying polarity (DCM, THF and DMSO) provide evidence for the formation of molecular aggregates in non-polar solvents that enhance the energy of the S0-S1 level. In the solid states, the complex exhibits unusual blue-shifted emission with respect to the ligand, due to excited state intermolecular proton transfer (ESIPT) within the ZnL molecules in the lattice. The experimental measurements are also complimented by DFT and TD-DFT calculations in the gas-phase and solution states.

AB - The structure and photophysical properties of the Zn(II) complex with the novel fluorescent Schiff base ligand L: (E)-N′-((2-hydroxynaphthalen-1-yl) ethylene)acetohydrazide have been investigated. X-ray crystallography has proved the neutral, mononuclear complex: [ZnL2]·H2O·DMF, ZnL. The crystal packing proves intramolecular-interactions between the alternating naphthalene rings. Photophysical measurements of the complex in solvents of varying polarity (DCM, THF and DMSO) provide evidence for the formation of molecular aggregates in non-polar solvents that enhance the energy of the S0-S1 level. In the solid states, the complex exhibits unusual blue-shifted emission with respect to the ligand, due to excited state intermolecular proton transfer (ESIPT) within the ZnL molecules in the lattice. The experimental measurements are also complimented by DFT and TD-DFT calculations in the gas-phase and solution states.

KW - Aggregation

KW - Crystal structure

KW - DFT

KW - Emission

KW - Zinc

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