A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses

Fatih Şen; Burhanettin Göker Durdu; Murat Oduncuoğlu; Kürşat Efil; Muharrem Dinçer

doi:doi:10.11648/j.ajop.20140201.12

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A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses

Fatih Şen, Burhanettin Göker Durdu, Murat Oduncuoğlu, Kürşat Efil, Muharrem Dinçer

Published in American Journal of Optics and Photonics (Volume 2, Issue 1)

Received: 16 February 2014 Published: 20 March 2014

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Abstract

In this paper, the diallyl (oxybis(ethane-2,1-diyl)) dicarbonate (CR-39 monomer) of molecular structure that is a plastic polymer commonly used in the manufacture of eyeglass lenses, has been examined theoretically. The molecular structure of CR-39 monomer was optimized by Density Functional Theory (DFT) using B3LYP method with STO-3G basis set without specifying any symmetry for the title molecule. The non-linear optical properties were calculated at the same level and the title compound showed a good second order non-linear optical property. Besides, the frontier molecular orbital (HOMO and LUMO) energies and related molecular properties of CR – 39 monomer were investigated by theoretical calculation results.

Published in	American Journal of Optics and Photonics (Volume 2, Issue 1)
DOI	10.11648/j.ajop.20140201.12
Page(s)	7-11
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2014. Published by Science Publishing Group

Keywords

CR-39 Monomer, Eyeglass Lenses, Density Functional Theory (DFT), Non-Linear Optical Effects

References

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APA Style

Fatih Şen, Burhanettin Göker Durdu, Murat Oduncuoğlu, Kürşat Efil, Muharrem Dinçer. (2014). A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses. American Journal of Optics and Photonics, 2(1), 7-11. https://doi.org/10.11648/j.ajop.20140201.12

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ACS Style

Fatih Şen; Burhanettin Göker Durdu; Murat Oduncuoğlu; Kürşat Efil; Muharrem Dinçer. A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses. Am. J. Opt. Photonics 2014, 2(1), 7-11. doi: 10.11648/j.ajop.20140201.12

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AMA Style

Fatih Şen, Burhanettin Göker Durdu, Murat Oduncuoğlu, Kürşat Efil, Muharrem Dinçer. A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses. Am J Opt Photonics. 2014;2(1):7-11. doi: 10.11648/j.ajop.20140201.12

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@article{10.11648/j.ajop.20140201.12,
  author = {Fatih Şen and Burhanettin Göker Durdu and Murat Oduncuoğlu and Kürşat Efil and Muharrem Dinçer},
  title = {A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses},
  journal = {American Journal of Optics and Photonics},
  volume = {2},
  number = {1},
  pages = {7-11},
  doi = {10.11648/j.ajop.20140201.12},
  url = {https://doi.org/10.11648/j.ajop.20140201.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajop.20140201.12},
  abstract = {In this paper, the diallyl (oxybis(ethane-2,1-diyl)) dicarbonate (CR-39 monomer) of molecular structure that is a plastic polymer commonly used in the manufacture of eyeglass lenses, has been examined theoretically. The molecular structure of CR-39 monomer was optimized by Density Functional Theory (DFT) using B3LYP method with STO-3G basis set without specifying any symmetry for the title molecule. The non-linear optical properties were calculated at the same level and the title compound showed a good second order non-linear optical property. Besides, the frontier molecular orbital (HOMO and LUMO) energies and related molecular properties of CR – 39 monomer were investigated by theoretical calculation results.},
 year = {2014}
}

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TY  - JOUR
T1  - A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses
AU  - Fatih Şen
AU  - Burhanettin Göker Durdu
AU  - Murat Oduncuoğlu
AU  - Kürşat Efil
AU  - Muharrem Dinçer
Y1  - 2014/03/20
PY  - 2014
N1  - https://doi.org/10.11648/j.ajop.20140201.12
DO  - 10.11648/j.ajop.20140201.12
T2  - American Journal of Optics and Photonics
JF  - American Journal of Optics and Photonics
JO  - American Journal of Optics and Photonics
SP  - 7
EP  - 11
PB  - Science Publishing Group
SN  - 2330-8494
UR  - https://doi.org/10.11648/j.ajop.20140201.12
AB  - In this paper, the diallyl (oxybis(ethane-2,1-diyl)) dicarbonate (CR-39 monomer) of molecular structure that is a plastic polymer commonly used in the manufacture of eyeglass lenses, has been examined theoretically. The molecular structure of CR-39 monomer was optimized by Density Functional Theory (DFT) using B3LYP method with STO-3G basis set without specifying any symmetry for the title molecule. The non-linear optical properties were calculated at the same level and the title compound showed a good second order non-linear optical property. Besides, the frontier molecular orbital (HOMO and LUMO) energies and related molecular properties of CR – 39 monomer were investigated by theoretical calculation results.
VL  - 2
IS  - 1
ER  -

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Author Information

Fatih Şen
Burhanettin Göker Durdu
Murat Oduncuoğlu
Kürşat Efil
Muharrem Dinçer

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Plain Text BibTeX RIS

APA Style

Fatih Şen, Burhanettin Göker Durdu, Murat Oduncuoğlu, Kürşat Efil, Muharrem Dinçer. (2014). A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses. American Journal of Optics and Photonics, 2(1), 7-11. https://doi.org/10.11648/j.ajop.20140201.12

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ACS Style

Fatih Şen; Burhanettin Göker Durdu; Murat Oduncuoğlu; Kürşat Efil; Muharrem Dinçer. A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses. Am. J. Opt. Photonics 2014, 2(1), 7-11. doi: 10.11648/j.ajop.20140201.12

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AMA Style

Fatih Şen, Burhanettin Göker Durdu, Murat Oduncuoğlu, Kürşat Efil, Muharrem Dinçer. A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses. Am J Opt Photonics. 2014;2(1):7-11. doi: 10.11648/j.ajop.20140201.12

Copy | Download

@article{10.11648/j.ajop.20140201.12,
  author = {Fatih Şen and Burhanettin Göker Durdu and Murat Oduncuoğlu and Kürşat Efil and Muharrem Dinçer},
  title = {A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses},
  journal = {American Journal of Optics and Photonics},
  volume = {2},
  number = {1},
  pages = {7-11},
  doi = {10.11648/j.ajop.20140201.12},
  url = {https://doi.org/10.11648/j.ajop.20140201.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajop.20140201.12},
  abstract = {In this paper, the diallyl (oxybis(ethane-2,1-diyl)) dicarbonate (CR-39 monomer) of molecular structure that is a plastic polymer commonly used in the manufacture of eyeglass lenses, has been examined theoretically. The molecular structure of CR-39 monomer was optimized by Density Functional Theory (DFT) using B3LYP method with STO-3G basis set without specifying any symmetry for the title molecule. The non-linear optical properties were calculated at the same level and the title compound showed a good second order non-linear optical property. Besides, the frontier molecular orbital (HOMO and LUMO) energies and related molecular properties of CR – 39 monomer were investigated by theoretical calculation results.},
 year = {2014}
}

Copy | Download

TY  - JOUR
T1  - A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses
AU  - Fatih Şen
AU  - Burhanettin Göker Durdu
AU  - Murat Oduncuoğlu
AU  - Kürşat Efil
AU  - Muharrem Dinçer
Y1  - 2014/03/20
PY  - 2014
N1  - https://doi.org/10.11648/j.ajop.20140201.12
DO  - 10.11648/j.ajop.20140201.12
T2  - American Journal of Optics and Photonics
JF  - American Journal of Optics and Photonics
JO  - American Journal of Optics and Photonics
SP  - 7
EP  - 11
PB  - Science Publishing Group
SN  - 2330-8494
UR  - https://doi.org/10.11648/j.ajop.20140201.12
AB  - In this paper, the diallyl (oxybis(ethane-2,1-diyl)) dicarbonate (CR-39 monomer) of molecular structure that is a plastic polymer commonly used in the manufacture of eyeglass lenses, has been examined theoretically. The molecular structure of CR-39 monomer was optimized by Density Functional Theory (DFT) using B3LYP method with STO-3G basis set without specifying any symmetry for the title molecule. The non-linear optical properties were calculated at the same level and the title compound showed a good second order non-linear optical property. Besides, the frontier molecular orbital (HOMO and LUMO) energies and related molecular properties of CR – 39 monomer were investigated by theoretical calculation results.
VL  - 2
IS  - 1
ER  -

Copy | Download