PM7 Study on the Electronic Structure and Light Absorption of Some OPE (Oligo-Phenylene-Ethynylene Derivative)-RE<sub>3</sub>N@C<sub>80</sub> Dyads

Kye-Ryong Sin; Sun-Gyong Ko; Yong-Min Jang; Hong-Gol O.

doi:doi:10.11648/j.mc.20170505.11

| Peer-Reviewed

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

Kye-Ryong Sin, Sun-Gyong Ko, Yong-Min Jang, Hong-Gol O.

Published in Modern Chemistry (Volume 5, Issue 5)

Received: 12 November 2016 Accepted: 27 December 2016 Published: 1 November 2017

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

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.

Published in	Modern Chemistry (Volume 5, Issue 5)
DOI	10.11648/j.mc.20170505.11
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), 2017. Published by Science Publishing Group

Keywords

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

References

[1]	Shiv Bhadra Singh, Aaditya Singh, Int.J. ChemTech Res., 2013, 5, 167-171.
[2]	Koichi Komatsu, Phil. Trans. R. Soc. A, 2013, 371, 20110636.
[3]	Rajashree Hirlekar, Sushant Gurav, Int. J. Res. Rev. Pharm. Appl. Sci., 2013, 3,351-369.
[4]	Peter Nirmalraj, Andrea La Rosa, Damien Thompson, Marilyne Sousa, Nazario Martin, Bernd Gotsmann, Heike Riel, Sci. Rep., 6, 19009; DOI: 10.1038/srep19009 (2016).
[5]	Silvia Osuna, Marcel Swart, and Miquel Sola, Phys. Chem. Chem. Phys., 2011, 13, 3585–3603.
[6]	Zhiyong Wang, Noriko Izumi, Yusuke Nakanishi, Takeshi Koyama, Toshiki Sugai, Masayoshi Tange, Toshiya Okazaki, Hisanori Shinohara, ACS Nano, 2016, 10, 4282−4287.
[7]	Christopher Scott Berger, John W. Marks, Robert D. Bolskar, Michael G. Rosenblum, and Lon J. Wilson, Translational Oncology, 2011, 4, 350–354.
[8]	Jie Meng, Dong-liang Wang, Paul C. Wang, Lee Jia, Chunying Chen, and Xing-Jie Liang, J. Nanosci. Nanotechnol., 2010, 10, 1-7.
[9]	Ting Cai, Liaosa Xu, Chunying Shu, Hunter A. Champion, Jonathan E. Reid, Clemens Anklin, Mark R. Anderson, Harry W. Gibson, and Harry C. Dorn, J. Am. Chem. Soc., 2008, 130, 2136-2137.
[10]	Michael D. Shultz, James C. Duchamp, John D. Wilson, Chun-Ying Shu, Jiechao Ge, Jianyuan Zhang, Harry W. Gibson, Helen L. Fillmore, Jerry I. Hirsch, Harry C. Dorn, and Panos P. Fatouros, J. Am. Chem. Soc., 2010, 132, 4980–4981.
[11]	Kalman Toth, “(Endo) Fullerene functionalization:from material science to biomedical applications” (PhD dissertation), Univ. Strasbourg, 2012, 1-247.
[12]	James J. P. Stewart, MOPAC2016, Version: 16.146W, Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net.
[13]	A. V. Krisilov, I. V. Nechaev, A. L. Kotova, Kh. S. Shikhaliev, V. E. Chernov, B. A. Zon, Computational and Theoretical Chemistry, 2015, 1054, 100–108.
[14]	James J. P. Stewart, J. Mol. Model., 2013, 19, 1–32.
[15]	Dutra, J. D. L., Bispo, T. D., Freire, R. O., J. Comput. Chem., 2014, 35, 772–775.
[16]	M. de Andrade, Ageo; Camilo Junior, Alexandre; R. de Lazaro, Sergio, Current Physical Chemistry, 2016, 6, 96-104.
[17]	Tai-Shan Wang, Lai Feng, Jing-Yi Wu, Wei Xu, Jun-Feng Xiang, Kai Tan, Yi-Han Ma, Jun-Peng Zheng, Li Jiang, Xin Lu, Chun-Ying Shu, and Chun-Ru Wang, J. Am. Chem. Soc., 2010, 132, 16362–16364.
[18]	Silvia Osuna, Marcel Swart, and Miquel Sola, J. Am. Chem. Soc., 2009, 131, 129–139.
[19]	Stevenson, S., Phillips, J. P., Reid, J. E., Olmstead, M. M., Rath, S. P., and Balch, A. L., Chem. Commun., 2004, 2814-2815.
[20]	Lothar Dunsch, Shangfeng Yang, Lin Zhang, Anna Svitova, Steffen Oswald, and Alexey A. Popov, J. Am. Chem. Soc., 2010, 132, 5413-5421.

Cite This Article

Plain Text BibTeX RIS

APA Style

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

Copy | Download

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

Copy | Download

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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

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  -

Copy | Download

Author Information

Kye-Ryong Sin

Department of Chemistry, Kim Il Sung University, Pyongyang, Democratic People’s Republic of Korea
Sun-Gyong Ko

Department of Chemistry, Kim Il Sung University, Pyongyang, Democratic People’s Republic of Korea
Yong-Min Jang

Department of Chemistry, Kim Il Sung University, Pyongyang, Democratic People’s Republic of Korea
Hong-Gol O.

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

Download PDF

Sections

Plain Text BibTeX RIS

APA Style

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

Copy | Download

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

Copy | Download

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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

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  -

Copy | Download