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

Nawal K. Al Rasbi; John Husband

doi:10.1016/j.jphotochem.2015.08.007

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

Nawal K. Al Rasbi^*, John Husband

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

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 language	English
Pages (from-to)	96-103
Number of pages	8
Journal	Journal of Photochemistry and Photobiology A: Chemistry
Volume	314
DOIs	https://doi.org/10.1016/j.jphotochem.2015.08.007
Publication status	Published - Jan 1 2016

Keywords

Aggregation
Crystal structure
DFT
Emission
Zinc

ASJC Scopus subject areas

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

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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",

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doi = "10.1016/j.jphotochem.2015.08.007",

language = "English",

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journal = "Journal of Photochemistry and Photobiology A: Chemistry",

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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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