PM7 Study on the Electronic Structure and Light Absorption of Some OPE (Oligo-Phenylene-Ethynylene Derivative)-RE3N@C80 Dyads
Volume 5, Issue 5, October 2017, Pages: 75-81
Received: Nov. 12, 2016;
Accepted: Dec. 27, 2016;
Published: Nov. 1, 2017
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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
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.
PM7 Study on the Electronic Structure and Light Absorption of Some OPE (Oligo-Phenylene-Ethynylene Derivative)-RE3N@C80 Dyads, Modern Chemistry.
Vol. 5, No. 5,
2017, pp. 75-81.
Shiv Bhadra Singh, Aaditya Singh, Int.J. ChemTech Res., 2013, 5, 167-171.
Koichi Komatsu, Phil. Trans. R. Soc. A, 2013, 371, 20110636.
Rajashree Hirlekar, Sushant Gurav, Int. J. Res. Rev. Pharm. Appl. Sci., 2013, 3,351-369.
Peter Nirmalraj, Andrea La Rosa, Damien Thompson, Marilyne Sousa, Nazario Martin, Bernd Gotsmann, Heike Riel, Sci. Rep., 6, 19009; DOI: 10.1038/srep19009 (2016).
Silvia Osuna, Marcel Swart, and Miquel Sola, Phys. Chem. Chem. Phys., 2011, 13, 3585–3603.
Zhiyong Wang, Noriko Izumi, Yusuke Nakanishi, Takeshi Koyama, Toshiki Sugai, Masayoshi Tange, Toshiya Okazaki, Hisanori Shinohara, ACS Nano, 2016, 10, 4282−4287.
Christopher Scott Berger, John W. Marks, Robert D. Bolskar, Michael G. Rosenblum, and Lon J. Wilson, Translational Oncology, 2011, 4, 350–354.
Jie Meng, Dong-liang Wang, Paul C. Wang, Lee Jia, Chunying Chen, and Xing-Jie Liang, J. Nanosci. Nanotechnol., 2010, 10, 1-7.
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.
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.
Kalman Toth, “(Endo) Fullerene functionalization:from material science to biomedical applications” (PhD dissertation), Univ. Strasbourg, 2012, 1-247.
James J. P. Stewart, MOPAC2016, Version: 16.146W, Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net.
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.
James J. P. Stewart, J. Mol. Model., 2013, 19, 1–32.
Dutra, J. D. L., Bispo, T. D., Freire, R. O., J. Comput. Chem., 2014, 35, 772–775.
M. de Andrade, Ageo; Camilo Junior, Alexandre; R. de Lazaro, Sergio, Current Physical Chemistry, 2016, 6, 96-104.
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.
Silvia Osuna, Marcel Swart, and Miquel Sola, J. Am. Chem. Soc., 2009, 131, 129–139.
Stevenson, S., Phillips, J. P., Reid, J. E., Olmstead, M. M., Rath, S. P., and Balch, A. L., Chem. Commun., 2004, 2814-2815.
Lothar Dunsch, Shangfeng Yang, Lin Zhang, Anna Svitova, Steffen Oswald, and Alexey A. Popov, J. Am. Chem. Soc., 2010, 132, 5413-5421.