American Journal of Optics and Photonics

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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

Received: 16 February 2014    Accepted:     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.

DOI 10.11648/j.ajop.20140201.12
Published in American Journal of Optics and Photonics (Volume 2, Issue 1, February 2014)
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), 2024. Published by Science Publishing Group

Keywords

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

References
[1] J.L. Bruneni, More Than Meets The Eye, The Stories Behind the Development of Plastic Lenses, PPG Industries Inc., Pittsburgh, Pennsylvania 15272-0001 USA, 1997.
[2] http://www.ppg.com/optical/opticalproducts/opticalmaterials/Pages/CR-39.aspx, CR-39® monomer, PPG Optical Products2013.
[3] F.F. Jian, P.S. Zhao, Q. Yu, Q.X. Wang, K. Jiao, The Journal of Physical Chemistry A, 108 (2004), pp. 5258-5267.
[4] Y. Zhang, Z. Guo, X.-Z. You, Journal of the American Chemical Society, 123 (2001), pp. 9378-9387.
[5] R. Dennington II, T. Keith, J. Millam, Gauss View Version 4.1.2, Semichem Inc., Shawnee Mission KS, 2007.
[6] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, A. Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision E.01, 2003.
[7] Y.X. Sun, Q.L. Hao, W.X. Wei, Z.X. Yu, L.D. Lu, X. Wang, Y.S. Wang, Journal of Molecular Structure: THEOCHEM, 904 (2009), pp. 74-82.
[8] C. Andraud, T. Brotin, C. Garcia, F. Pelle, P. Goldner, B. Bigot, A. Collet, Journal of the American Chemical Society, 116 (1994), pp. 2094-2102.
[9] M. Nakano, H. Fujita, M. Takahata, K. Yamaguchi, Journal of the American Chemical Society, 124 (2002), pp. 9648-9655.
[10] V.M. Geskin, C. Lambert, J.-L. Brédas, Journal of the American Chemical Society, 125 (2003), pp. 15651-15658.
[11] D. Sajan, H. Joe, V.S. Jayakumar, J. Zaleski, Journal of Molecular Structure, 785 (2006), pp. 43-53.
[12] R. Zhang, B. Du, G. Sun, Y. Sun, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 75 (2010), pp. 1115-1124.
[13] D.A. Kleinman, Physical Review, 126 (1962), pp. 1977-1979.
[14] K.S. Thanthiriwatte, K.M. Nalin de Silva, Journal of Molecular Structure: THEOCHEM, 617 (2002), pp. 169-175.
[15] Y.-X. Sun, Q.-L. Hao, Z.-X. Yu, W.-X. Wei, L.-D. Lu, X. Wang, Molecular Physics, 107 (2009), pp. 223-235.
[16] A.B. Ahmed, H. Feki, Y. Abid, H. Boughzala, C. Minot, A. Mlayah, Journal of Molecular Structure, 920 (2009), pp. 1-7.
[17] J.P. Abraham, D. Sajan, V. Shettigar, S.M. Dharmaprakash, I. Němec, I. Hubert Joe, V.S. Jayakumar, Journal of Molecular Structure, 917 (2009), pp. 27-36.
[18] S.G. Sagdinc, A. Esme, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 75 (2010), pp. 1370-1376.
[19] A.B. Ahmed, H. Feki, Y. Abid, H. Boughzala, C. Minot, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 75 (2010), pp. 293-298.
[20] G. Maroulis, D. Begue, C. Pouchan, The Journal of Chemical Physics, 119 (2003), pp. 794-797.
[21] G. Maroulis, The Journal of Chemical Physics, 129 (2008), pp. 044314-044317.
[22] H. Tanak, The Journal of Physical Chemistry A, 115 (2011), pp. 13865-13876.
[23] C. Qin, Y. Si, G. Yang, Z. Su, Computational and Theoretical Chemistry, 966 (2011), pp. 14-19.
[24] I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London, 1976.
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    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://download.sciencepg.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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    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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