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Non-linear optical properties of polystyrene and polyvinyl alcohol composites with 4-methoxy-1-naphthol

  • Ilona Radkowska , Piotr Bragiel ORCID logo EMAIL logo , Radosław Belka and Pawel Ficek
Published/Copyright: October 26, 2020
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 235 Issue 9

Abstract

The analysis of the NLO properties of 4-methoxy-1-naphthol (4M1N) reveals that this molecule has the value of polarizability tensor, α, more than 340% greater than that obtained, at the same level of theory, for urea molecule. This improvement grows to 500% when the second-order hyperpolarizability is considered. Calculations performed within LR-PCM-B3LYP/6-311+G(3d,2p) model proved that embedding of 4M1N in the polymer matrix significantly improved these results suggesting applications of 4M1N as the cheap and effective NLO material. The molecule was also studied, both theoretically and experimentally, to determine its full vibrational characterisation and structural description. Calculations were performed with HF, MP2, SVWN and B3LYP methods, in two, varying in size, basis sets, to find optimized structures, conformational isomers and UV–VIS, IR and Raman spectra. The accordance of simulated oscillation and absorption spectra with experimental ones is very good; IR values are slightly red-shifted. NBO charge distribution analysis was made to generate frontier orbitals and find most reactive parts of the molecule.

Keywords: 4-methoxy-1-naphthol; 4-methoxy-1-naphthol in the polymer (PVA, PS) matrix; DFT calculations; NLO properties; Raman and IR spectra; UV–VIS
Corresponding author: Piotr Bragiel, Department of Science and Technology, Jan Dlugosz University, Czestochowa, Poland, E-mail: .

Funding source: European Regional Development Fund

Award Identifier / Grant number: POIG 02.02.00-26-023/08-00

Funding source: Wroclaw Centre for Networking and Supercomputing

Award Identifier / Grant number: 10138675

  1. Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: The Raman research was performed using equipment co-founded by the European Regional Development Fund within the Innovative Economy Operational Programme 2007-2013 (No POIG 02.02.00-26-023/08-00). Part of the calculations has been carried out using resources provided by Wroclaw Centre for Networking and Supercomputing (http://wcss.pl), grant No. 10138675.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Supplementary Material

The online version of this article offers supplementary material (https://doi.org/10.1515/zpch-2019-1594).

Received: 2019-12-04
Accepted: 2020-10-05
Published Online: 2020-10-26
Published in Print: 2021-09-27

© 2020 Walter de Gruyter GmbH, Berlin/Boston

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  6. Thermodynamics and acoustic effects of quercetin on micellization and interaction behaviour of CTAB in different hydroethanol solvent systems
  7. Synthesis and characterization of heterostructured nanoparticle for efficient photocatalytic performance for dye degradation
  8. Diazo-pyrazole analogues as photosensitizers in dye sensitised solar cells: tuning for a better photovoltaic efficiency using a new modelling strategy using experimental and computational data
https://doi.org/10.1515/zpch-2019-1594
Keywords for this article
4-methoxy-1-naphthol; 4-methoxy-1-naphthol in the polymer (PVA, PS) matrix; DFT calculations; NLO properties; Raman and IR spectra; UV–VIS

Articles in the same Issue

  1. Frontmatter
  2. Original Papers
  3. Synthesis, characterization and electrochemistry of triethyl ammonium sulphate ionic liquid
  4. Selective electromembrane extraction and sensitive colorimetric detection of copper(II)
  5. Non-linear optical properties of polystyrene and polyvinyl alcohol composites with 4-methoxy-1-naphthol
  6. Thermodynamics and acoustic effects of quercetin on micellization and interaction behaviour of CTAB in different hydroethanol solvent systems
  7. Synthesis and characterization of heterostructured nanoparticle for efficient photocatalytic performance for dye degradation
  8. Diazo-pyrazole analogues as photosensitizers in dye sensitised solar cells: tuning for a better photovoltaic efficiency using a new modelling strategy using experimental and computational data
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