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PM7 Study on the Electronic Structure and Light Absorption of Some OPE (Oligo-Phenylene-Ethynylene Derivative)-RE3N@C80 Dyads

Received: 12 November 2016    Accepted: 27 December 2016    Published: 01 November 2017
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Abstract

In this paper, we investigated the electronic structure and stability of some mesomorphic OPE-RE3N@C80 dyads from the oligo-phenylene-ethynylene derivatives (OPE) and the trimetallic nitride template endohedral fullerenes (TNT-EMFs) - RE3N@C80 (RE=Sc,Y,La) by using PM7, the updated version of the semi-empirical Hartree-Fock method. In OPE-RE3N@C80, the fullerene cages were modified to have the opened cage (fulleroid) structure by addition of OPE on the [6, 6] position of the fullerene cages. There was no considerable charge transfer between OPE and fullerene cage, but the fullerene cages had the remarkable minus charges mainly due to the electron transfer from RE3N to the cage. The calculated electronic spectra showed that light absorption bands of OPE-C80 were more red-shifted than that of OPE-RE3N@C80 and all of OPE-RE3N@C80 seem to have a couple of Vis-NIR absorption peaks.

DOI 10.11648/j.mc.20170505.11
Published in Modern Chemistry (Volume 5, Issue 5, October 2017)
Page(s) 75-81
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

Endohedral Fullerene, Oligo-Phenylene-Ethynylene Derivatives, TNT-EMF, Quantum Chemistry, PM7

References
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Author Information
  • Department of Chemistry, Kim Il Sung University, Pyongyang, Democratic People’s Republic of Korea

  • Department of Chemistry, Kim Il Sung University, Pyongyang, Democratic People’s Republic of Korea

  • Department of Chemistry, Kim Il Sung University, Pyongyang, Democratic People’s Republic of Korea

  • Department of Chemistry, Kim Il Sung University, Pyongyang, Democratic People’s Republic of Korea

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    Kye-Ryong Sin, Sun-Gyong Ko, Yong-Min Jang, Hong-Gol O. (2017). PM7 Study on the Electronic Structure and Light Absorption of Some OPE (Oligo-Phenylene-Ethynylene Derivative)-RE3N@C80 Dyads. Modern Chemistry, 5(5), 75-81. https://doi.org/10.11648/j.mc.20170505.11

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    ACS Style

    Kye-Ryong Sin; Sun-Gyong Ko; Yong-Min Jang; Hong-Gol O. PM7 Study on the Electronic Structure and Light Absorption of Some OPE (Oligo-Phenylene-Ethynylene Derivative)-RE3N@C80 Dyads. Mod. Chem. 2017, 5(5), 75-81. doi: 10.11648/j.mc.20170505.11

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    AMA Style

    Kye-Ryong Sin, Sun-Gyong Ko, Yong-Min Jang, Hong-Gol O. PM7 Study on the Electronic Structure and Light Absorption of Some OPE (Oligo-Phenylene-Ethynylene Derivative)-RE3N@C80 Dyads. Mod Chem. 2017;5(5):75-81. doi: 10.11648/j.mc.20170505.11

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  • @article{10.11648/j.mc.20170505.11,
      author = {Kye-Ryong Sin and Sun-Gyong Ko and Yong-Min Jang and Hong-Gol O.},
      title = {PM7 Study on the Electronic Structure and Light Absorption of Some OPE (Oligo-Phenylene-Ethynylene Derivative)-RE3N@C80 Dyads},
      journal = {Modern Chemistry},
      volume = {5},
      number = {5},
      pages = {75-81},
      doi = {10.11648/j.mc.20170505.11},
      url = {https://doi.org/10.11648/j.mc.20170505.11},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.mc.20170505.11},
      abstract = {In this paper, we investigated the electronic structure and stability of some mesomorphic OPE-RE3N@C80 dyads from the oligo-phenylene-ethynylene derivatives (OPE) and the trimetallic nitride template endohedral fullerenes (TNT-EMFs) - RE3N@C80 (RE=Sc,Y,La) by using PM7, the updated version of the semi-empirical Hartree-Fock method. In OPE-RE3N@C80, the fullerene cages were modified to have the opened cage (fulleroid) structure by addition of OPE on the [6, 6] position of the fullerene cages. There was no considerable charge transfer between OPE and fullerene cage, but the fullerene cages had the remarkable minus charges mainly due to the electron transfer from RE3N to the cage. The calculated electronic spectra showed that light absorption bands of OPE-C80 were more red-shifted than that of OPE-RE3N@C80 and all of OPE-RE3N@C80 seem to have a couple of Vis-NIR absorption peaks.},
     year = {2017}
    }
    

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  • TY  - JOUR
    T1  - PM7 Study on the Electronic Structure and Light Absorption of Some OPE (Oligo-Phenylene-Ethynylene Derivative)-RE3N@C80 Dyads
    AU  - Kye-Ryong Sin
    AU  - Sun-Gyong Ko
    AU  - Yong-Min Jang
    AU  - Hong-Gol O.
    Y1  - 2017/11/01
    PY  - 2017
    N1  - https://doi.org/10.11648/j.mc.20170505.11
    DO  - 10.11648/j.mc.20170505.11
    T2  - Modern Chemistry
    JF  - Modern Chemistry
    JO  - Modern Chemistry
    SP  - 75
    EP  - 81
    PB  - Science Publishing Group
    SN  - 2329-180X
    UR  - https://doi.org/10.11648/j.mc.20170505.11
    AB  - In this paper, we investigated the electronic structure and stability of some mesomorphic OPE-RE3N@C80 dyads from the oligo-phenylene-ethynylene derivatives (OPE) and the trimetallic nitride template endohedral fullerenes (TNT-EMFs) - RE3N@C80 (RE=Sc,Y,La) by using PM7, the updated version of the semi-empirical Hartree-Fock method. In OPE-RE3N@C80, the fullerene cages were modified to have the opened cage (fulleroid) structure by addition of OPE on the [6, 6] position of the fullerene cages. There was no considerable charge transfer between OPE and fullerene cage, but the fullerene cages had the remarkable minus charges mainly due to the electron transfer from RE3N to the cage. The calculated electronic spectra showed that light absorption bands of OPE-C80 were more red-shifted than that of OPE-RE3N@C80 and all of OPE-RE3N@C80 seem to have a couple of Vis-NIR absorption peaks.
    VL  - 5
    IS  - 5
    ER  - 

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