D3-C32X2(X=H, Cl)的电子结构、核磁共振及振动光谱理论研究

材料导报

2020, Vol. 34

Issue (Z1): 103-106

无机非金属及其复合材料

D₃-C₃₂X₂(X=H, Cl)的电子结构、核磁共振及振动光谱理论研究

查林

兴义民族师范学院生物与化学学院,兴义 562400

Theoretical Study on Electronic Structure, Nuclear Magnetic Resonance and Vibration Spectrum of D₃-C₃₂X₂(X=H, Cl)

ZHA Lin

College of Biology and Chemistry, Xingyi Normal University for Nationalities, Xingyi 562400, China

摘要
参考文献
相关文章
推荐阅读
Metrics

下载:

全文 ( PDF ) ( 3038KB )
输出: BibTeX | EndNote (RIS)

摘要本研究应用密度泛函理论在B3LYP/6-31G(d)水平上对D₃-C₃₂的二元氢、氯衍生化异构体进行几何优化。对优化结构的相对能量和前线轨道能级差的分析表明,D₃-C₃₂X_{2< /sub>(X=H, Cl)在热力学上是稳定的。通过对衍生物的碳、氢以及氯的核磁共振以及振动频率计算,验证了衍生物D₃-C₃₂X₂在势能面上的属性;结合D₃-C₃₂的表面静电势及结构特点发现,最易收到加成的位置是三个五元环共用的C₁₀顶点,从而明确了1-8加成的异构体D₃-C₃₂X₂-1-32(X=H, Cl)在所研究的分子中最为稳定。}

	服务
	把本文推荐给朋友
	加入引用管理器
	E-mail Alert
	RSS
	作者相关文章
	查林

关键词: D₃-C₃₂X₂(X=H, Cl) 电子结构核磁共振振动光谱密度泛函理论

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.

Key words: D₃-C₃₂X₂(X=H, Cl) electronic structure nuclear magnetic resonance vibration spectrum density functional theory

发布日期: 2020-07-01

ZTFLH:

O641

基金资助: 黔西南州科技基金(2014-8);兴义民族师范学院教授基金(17XYJS11)

作者简介: 查林,兴义民族师范学院教授,主要从事富勒烯计算研究。

引用本文:

查林. D₃-C₃₂X₂(X=H, Cl)的电子结构、核磁共振及振动光谱理论研究[J]. 材料导报, 2020, 34(Z1): 103-106.
ZHA Lin. Theoretical Study on Electronic Structure, Nuclear Magnetic Resonance and Vibration Spectrum of D₃-C₃₂X₂(X=H, Cl). Materials Reports, 2020, 34(Z1): 103-106.

链接本文:

http://www.mater-rep.com/CN/ 或 http://www.mater-rep.com/CN/Y2020/V34/IZ1/103

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.

[1]	何正文, 田红, 黄章俊, 胡章茂, 刘威. 基于量子化学理论的热解温度对木质素二聚体热解产物分布的影响[J]. 材料导报, 2020, 34(6): 6180-6185.
[2]	王磊. 量子化学研究L-精氨酸磷酸盐的前线分子轨道与理论振动光谱[J]. 材料导报, 2020, 34(4): 4174-4178.
[3]	李飞, 林成. 余氏理论的内涵及发展展望[J]. 材料导报, 2020, 34(13): 13109-13113.
[4]	乔宏霞, 彭宽, 陈克凡, 李江川, 朱翔琛. 陶瓷粉再生混凝土冻融破坏可靠性分析[J]. 材料导报, 2020, 34(10): 10035-10040.
[5]	贾颖. Li在石墨烯表面吸附与迁移的第一性原理研究[J]. 材料导报, 2019, 33(Z2): 43-47.
[6]	王兰馨, 姚山, 温斌. 第一性原理计算Fe含量对高熵合金AlFe_xTiCrZnCu力学性能的影响[J]. 材料导报, 2019, 33(Z2): 356-359.
[7]	王骏齐, 张衍敏, 陈天弟, 王恒, 田遴博, 冯超, 夏金宝, 张飒飒. 不同浓度Ag掺杂ZnS的电子结构及光学性质的第一性原理研究[J]. 材料导报, 2019, 33(z1): 33-36.
[8]	范舟, 黄泰愚, 刘建仪. 硫对镍基合金825(100)电子结构影响的密度泛函研究[J]. 材料导报, 2019, 33(z1): 332-336.
[9]	王宇鲲, 魏永刚, 彭博, 李博, 周世伟. 镁质贫镍红土矿热分解理论计算与实验研究[J]. 材料导报, 2019, 33(8): 1406-1411.
[10]	周勇, 党墨含, 孙良, 翟文彦, 董会, 高倩, 赵飞, 彭建洪. Mg₁₃Al₁₄和Mg₁₇Al₁₂中间合金的第一性原理研究[J]. 材料导报, 2019, 33(24): 4111-4116.
[11]	段煜, 罗学兵, 张云, 张文, 冯卫, 郝群庆, 罗丽珠, 刘琴, 陈秋云, 谭世勇, 朱燮刚, 赖新春. 金属Ce的电子结构与γ-α相变机制:理论模型的发展及借助角分辨光电子能谱的实验研究进展[J]. 材料导报, 2019, 33(19): 3313-3321.
[12]	李亚敏, 江璐, 赵旺, 陈银萍. 铜掺杂对γ'相影响的第一性原理研究[J]. 材料导报, 2019, 33(18): 3085-3088.
[13]	何海峰,寇新秀,吕海亮,白瑞钦,刘欣,靳涛. 聚酰胺胺改性纳米二氧化硅的研究进展[J]. 材料导报, 2019, 33(17): 2882-2889.
[14]	陈军, 闵凡飞, 刘令云. 煤泥水中微细煤与高岭石颗粒间微观作用的密度泛函研究[J]. 材料导报, 2019, 33(16): 2677-2683.
[15]	余明远, 王璐, 曲雯雯, 张利波, 张家麟, 陈阵. 硫化镉/石墨烯复合光催化剂的微波水热合成及DFT研究[J]. 材料导报, 2019, 33(10): 1602-1608.

[1]	Wei ZHOU, Xixi WANG, Yinlong ZHU, Jie DAI, Yanping ZHU, Zongping SHAO. A Complete Review of Cobalt-based Electrocatalysts Applying to Metal-Air Batteries and Intermediate-Low Temperature Solid Oxide Fuel Cells[J]. Materials Reports, 2018, 32(3): 337 -356 .
[2]	Yanzhen WANG, Mingming CHEN, Chengyang WANG. Preparation and Electrochemical Properties Characterization of High-rate SiO₂/C Composite Materials[J]. Materials Reports, 2018, 32(3): 357 -361 .
[3]	Yimeng XIA, Shuai WU, Feng TAN, Wei LI, Qingmao WEI, Chungang MIN, Xikun YANG. Effect of Anionic Groups of Cobalt Salt on the Electrocatalytic Activity of Co-N-C Catalysts[J]. Materials Reports, 2018, 32(3): 362 -367 .
[4]	Dongyong SI, Guangxu HUANG, Chuanxiang ZHANG, Baolin XING, Zehua CHEN, Liwei CHEN, Haoran ZHANG. Preparation and Electrochemical Performance of Humic Acid-based Graphitized Materials[J]. Materials Reports, 2018, 32(3): 368 -372 .
[5]	Huanchun WU, Fei XUE, Chengtao LI, Kewei FANG, Bin YANG, Xiping SONG. Fatigue Crack Initiation Behaviors of Nuclear Power Plant Main Pipe Stainless Steel in Water with High Temperature and High Pressure[J]. Materials Reports, 2018, 32(3): 373 -377 .
[6]	Miaomiao ZHANG,Xuyan LIU,Wei QIAN. Research Development of Polypyrrole Electrode Materials in Supercapacitors[J]. Materials Reports, 2018, 32(3): 378 -383 .
[7]	Qingshun GUAN,Jian LI,Ruyuan SONG,Zhaoyang XU,Weibing WU,Yi JING,Hongqi DAI,Guigan FANG. A Survey on Preparation and Application of Aerogels Based on Nanomaterials[J]. Materials Reports, 2018, 32(3): 384 -390 .
[8]	Yunzi LIU,Wei ZHANG,Zhanyong SONG. Technological Advances in Preparation and Posterior Treatment of Metal Nanoparticles-based Conductive Inks[J]. Materials Reports, 2018, 32(3): 391 -397 .
[9]	Bingwei LUO,Dabo LIU,Fei LUO,Ye TIAN,Dongsheng CHEN,Haitao ZHOU. Research on the Two Typical Infrared Detection Materials Serving at Low Temperatures: a Review[J]. Materials Reports, 2018, 32(3): 398 -404 .
[10]	Lanyan LIU,Jun SONG,Bowen CHENG,Wenchi XUE,Yunbo ZHENG. Research Progress in Preparation of Lignin-based Carbon Fiber[J]. Materials Reports, 2018, 32(3): 405 -411 .

Viewed

Full text

Abstract

Cited

Shared

Discussed