Materials Reports  2020, Vol. 34 Issue (Z1): 103-106 |
| INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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| Theoretical Study on Electronic Structure, Nuclear Magnetic Resonance and Vibration Spectrum of D3-C32X2(X=H, Cl) |
| ZHA Lin
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| College of Biology and Chemistry, Xingyi Normal University for Nationalities, Xingyi 562400, China |
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Abstract In this study, the theory of density functional was used to geometrically optimize the binary hydrogen and chlorine-derived isomers of D3-C32 at the B3LYP/6-31G(d) level. The analysis of relative energy and HOMO-LUMO for optimized structure showed that D3-C32X2 (X=H, Cl) was thermodynamically stable. The properties of the derivative D3-C32X2 on the potential energy surface were verified by nuclear magnetic resonance and vibration frequency calculations of the carbon, hydrogen, and chlorine of the derivative. Combined with the electrostatic potential and structu-ral characteristics of D3-C32, it was found that the most easily added position was the C10 apex shared by the three five-dollar rings. The 1-8 added isomer D3-C32X2-1-32 (X=H, Cl) was the most stable among the molecules studied.
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Published: 01 July 2020
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| Fund:This work was financially supported by the Science Foundation of Southwest Guizhou Autonomous Prefecture (2014-8), the Science Foundation of Xingyi Normal University for Nationalities (17XYJS11). |
| About author:: Lin Zha, professor, Xingyi Normal University for Nationalites. Study on fullerene calculation. |
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1 Kroto H W, Heath J R, O'Brien S C, et al. Nature,1985,318,162.
2 Chen C, Li X Q, Wu H T, et al. Chemistry & Bioengineering,2019,36(10),27.
3 Zhang Y J, Li X Y. Journal of University of Chinese Academy of Sciences,2019,36(4),557.
4 Ma H D, Liu H J, Yang X L, et al. Chinese Journal of Experimental Surgery,2018,35(4),788.
5 Zhao P, Li M Y, Guo Y J, et al. Inorganic Chemistry,2016,55,2220.
6 Yang Y J, Cai S H, Shen S J, et al. Journal of Atomic and Molecular Physics,2018,35(2),173.
7 Chen C H, Abella L, Ceron M R, et al. Journal of the American Chemical Society,2016,138,13030.
8 Marc M G, Laura A, Dunk P W, et al. Chemical Science,2015,6,675.
9 Sun C, Zhao S S, Chen Y, et al. Chinese Journal of Inorganic Chemistry,2018,34(2),295.
10 Wang S, Yang S F, Kemnitz E, et al. Inorganic Chemistry,2016,55,5741.
11 Kosaya M P, Fritz M A, Brotsman V A, et al. Chemistry-an Asian Journal,2016,11,1000.
12 钟圆圆,田寒蕊,姚阳榕,等.厦门大学学报(自然科学版),2019,58(1),27.
13 王东来,焦志峰,沈洪涛,等.东北大学学报(自然科学版),2018,29(9),1310. |
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