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Theoretical Study of the Stability and Vibration Spectrum of C38Cl2

In this study, the theory of density functional was used to geometrically optimize the binary chlorine-derived isomers of C38 at the b3lyp/6-31g(d) level. Analysis of the reaction heat and HOMO-LUMO of the optimized structure shows that C38Cl2 is thermodynamically stable; The 1-8 added isomer 10-C38Cl2-2-37 and The 1-4 added isomer 17-C38Cl2-12-27 was the most stable among the molecules studied. Derivatization mostly occurs on the carbon atom with the most negative charge, which is generally the common vertex of three five membered rings. Chlorination derivatization reduces the HOMO energy level of the carbon cage, increases the HOMO-LUMO energy level gap of the carbon cage, and reduces the reaction activity of the carbon cage. The vibration frequency calculation shows that the addition mode and symmetry will affect the maximum vibration frequency and intensity of the structure. The strongest vibration is generally C-Cl telescopic vibration. The higher the derived position symmetry, the greater the vibration intensity.

C38Cl2, Stability, Vibration Spectrum, Density Functional Theory

Zha Lin, Ma Guanhuai. (2021). Theoretical Study of the Stability and Vibration Spectrum of C38Cl2. Science Discovery, 9(5), 263-268.

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1. KROTO H W, HEATH J R, O’BRIEN S C, et al. C60: Buckminsterfullerene[J]. Nature, 1985, 318: 162-163.
2. ZENG S X(曾硕勋), FENG M(冯敏), JING L(姜玲). Research hot spots and fronts mining of material science: A case study of fullerence[J]. Materlals China(中国材料进展), 2019, 38(2): 161-166.
3. YAO C R(姚春瑞), LI S H(李姝慧), XING Z(邢舟), et al. Synthesis of C70 benzyl derivative and its application in perovskite solar cells[J]. Journal of Xiamen University(Natural Science)(厦门大学学报(自然科学版)), 2020, 59(1): 19-25.
4. CHEN R(陈瑞), WANG W(王维), BU T L(卜童乐), et al. Low-cost fullerence derivative as an efficient electron transport Layer for planar perovskite solar cells[J]. Acta Physico-Chimica Sinica(物理化学学报), 2019, 35(4): 401-407.
5. HAN L(韩露), LIU F L(刘奉丽), DING M Y(丁敏源), et al. Synthesis of novel [60]Fullerene derivatives containing flourene[J]. Chinese Journal of Synthetic Chemistry(合成化学), 2016, 24(3): 219-222.
6. WANG X J(王先津), LI J L(李井龙), SAI T(赛霆), et al. Synthesis of methoxy fullerol and Its supramolecular assembly and characterization[J]. Chemistry & Bioengineering(化学与生物工程), 2017, 34(5): 40-45.
7. ZHAO P, LI M Y, GUO Y J, et al. Single Step Stone-Wales Transformation Linking Two Thermodynamically Stable Sc2O@C78 Isomers[J]. Inorganic Chemistry, 2016, 55: 2220-2226.
8. CHEN C H, ABELLA L, CERON M R, et al. Zigzag Sc2C2 carbide cluster inside a [88]fullerene cage with one heptagon, Sc2C2@Cs(hept)-C88: A kinetically trapped fullerene formed by C2 insertion?[J]. Journal of the American Chemical Society, 2016, 138: 13030−13037.
9. WANG S, YANG S F, KEMNITZ E, et al. New giant fullerenes identified as chloro derivatives: Isolated Pentagon-Rule C108(1771)Cl12 and C106(1155)Cl24 as well as nonclassical C104Cl24[J]. Inorganic Chemistry, 2016, 55: 5741-5743.
10. KOSAYA M P, FRITZ M A, BROTSMAN V A, et al. Synthesis, Isolation and structure of trifluoromethylated fullerene D3-C78, C78(1)(CF3)10-18[J]. Chemistry-An Asian Journal, 2016, 11: 1000-1003.
11. SHEN H T(沈洪涛), WANG D L(王东来), SUN X P(孙晓萍), et al. Theoretical Study on Fullerene C80's Derivatives C80X12(X=H, F, Cl, Br) [J]. Journal of Northeastern University(Natural Science) (东北大学学报(自然科学版)), 2010, 32(2): 217-220.
12. ZHONG Y Y(钟园园), TIAN H R(田寒蕊), YAO Y Y(姚阳榕), et al. Capture and structure characterization of #24106C78Cl6 in carbon arc[J]. Journal of Xiamen University(Natural Science)(厦门大学学报(自然科学版)), 2019, 58(1): 27-33.
13. YIN F H(尹凡华),TAN K(谭凯).Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C100(417)Cl28[J]. Acta Physico-Chimica Sinica(物理化学学报),2018,34(3):256-262.
14. Liu X S(刘学森), Lei D(雷丹), Gan L H(甘利华). Computational study on trimetallic nitride fullerenes MSc2 N@C76. Sci Sin Chim(中国科学), 2016, 46: 915–922.
15. SHEN H T(沈洪涛),IU L Y(刘丽影),WANG D L(王东来), et al. Theoretical study on fullerene C72's derivatives C72X4(X=H,F,Cl)[J].Chemical Research and Application(化学研究与应用),2012, 24(8): 1202-1206.