Computational Bottom-up Design of Ytterbium(Ⅱ) Complex with Pyridyl Amido Ligand

doi:10.1007/s40242-015-4288-y

高等学校化学研究 ›› 2015, Vol. 31 ›› Issue (2): 294-297.doi: 10.1007/s40242-015-4288-y

Computational Bottom-up Design of Ytterbium(Ⅱ) Complex with Pyridyl Amido Ligand

PAN Chengling^1,2, TANG Guodong¹, ZHENG Bin¹, Ahmed ELSHEWY³, XU Jiqing²

1. Laboratory of Multi Scale Materials and Molecular Catalysis, School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, P. R. China;
2. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, P. R. China;
3. Pharmaceutical Organic Chemistry Department, Faulty of Pharmacy, Cairo University, Cairo 11562, Egypt

收稿日期:2014-07-29 修回日期:2014-11-03 出版日期:2015-04-01 发布日期:2014-11-17
通讯作者: PAN Chengling E-mail:chengling_pan@126.com
基金资助:
Supported by the National Natural Science Foundation of China(No.21201006), the Natural Foundation of Anhui Province of China(No.1208085QB27), the Special Research Fund for the Doctoral Program of Higher Education, China (No.26920123415120002) and the Fund of the State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, China (No.2012-27).

Computational Bottom-up Design of Ytterbium(Ⅱ) Complex with Pyridyl Amido Ligand

PAN Chengling^1,2, TANG Guodong¹, ZHENG Bin¹, Ahmed ELSHEWY³, XU Jiqing²

1. Laboratory of Multi Scale Materials and Molecular Catalysis, School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, P. R. China;
2. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, P. R. China;
3. Pharmaceutical Organic Chemistry Department, Faulty of Pharmacy, Cairo University, Cairo 11562, Egypt

Received:2014-07-29 Revised:2014-11-03 Online:2015-04-01 Published:2014-11-17
Contact: PAN Chengling E-mail:chengling_pan@126.com
Supported by:
Supported by the National Natural Science Foundation of China(No.21201006), the Natural Foundation of Anhui Province of China(No.1208085QB27), the Special Research Fund for the Doctoral Program of Higher Education, China (No.26920123415120002) and the Fund of the State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, China (No.2012-27).

摘要/Abstract

摘要：

Having been designed via bottom-up strategy based on density functional theory(DFT) calculations, a complex of ytterbium(Ⅱ) with pyridyl amido ligand was successfully synthesized by one-pot reaction in laboratory. DFT calculation shows that pyridyl amido ligands can stabilize the complex via steric and electron effect. This success in integrating computation with synthesis will inspire more explorations in the development of a new complex in lanthanide chemistry.

关键词: Amido ligand, Lanthanide chemistry, Density functional theory

Abstract:

Key words: Amido ligand, Lanthanide chemistry, Density functional theory

PAN Chengling, TANG Guodong, ZHENG Bin, Ahmed ELSHEWY, XU Jiqing. Computational Bottom-up Design of Ytterbium(Ⅱ) Complex with Pyridyl Amido Ligand[J]. 高等学校化学研究, 2015, 31(2): 294-297.

PAN Chengling, TANG Guodong, ZHENG Bin, Ahmed ELSHEWY, XU Jiqing. Computational Bottom-up Design of Ytterbium(Ⅱ) Complex with Pyridyl Amido Ligand[J]. Chemical Research in Chinese Universities, 2015, 31(2): 294-297.

[1]	ZHENG Meng, WANG Jin. Regulating the Oxygen Affinity of Single Atom Catalysts by Dual-atom Design for Enhanced Oxygen Reduction Reaction Activity[J]. 高等学校化学研究, 2022, 38(5): 1275-1281.
[2]	SONG Weiyu, LV Xintong, GAO Yang, WANG Lu. Photocatalytic HER Performance of TiO₂-supported Single Atom Catalyst Based on Electronic Regulation:A DFT Study[J]. 高等学校化学研究, 2022, 38(4): 1025-1031.
[3]	HUANG Luoyi, SUN Xiang, CHEN Mengyi, YAN Pengcheng, WANG Chaojie. Theoretical Study on the Structures, Spectral Properties, and Drugability of Xenicane-type Diterpenoids from Dictyota dichotoma[J]. 高等学校化学研究, 2022, 38(2): 622-631.
[4]	WU Han, HE Feng. Activity Origins of Graphdiyne Based Bifunctional Atom Catalysts for Hydrogen Evolution and Water Oxidation[J]. 高等学校化学研究, 2021, 37(6): 1334-1340.
[5]	YANG Bowen, AN Qiufeng, ZHAO Zhigang, SHAO Kaiyuan, HU Wenxiang. Research on Chemical Reactivity of Nitrotriazolam in Its Process of Preparation[J]. 高等学校化学研究, 2019, 35(4): 680-685.
[6]	ZHAO Shengxiang, ZHAO Ying, XING Xiaoling, JU Xuehai. Decomposition Mechanism of 5,5'-Bis(tetrazole)-1,1'-diolate(TKX-50) Anion Initiated by Intramolecular Oxygen Transfer[J]. 高等学校化学研究, 2019, 35(3): 485-489.
[7]	WANG Huiying, SHEN Zhaobin, YE Jinting, WANG Hongqiang, QIU Yongqing. DFT Studies on Second-order Nonlinear Optical Response of Ir(C^N)₂(pic) Complexes[J]. 高等学校化学研究, 2019, 35(2): 333-339.
[8]	BOUOIDINA Asmae, EL-HAJJAJI Fadoua, EMRAN Khadijanh, BELGHITI Mohammed Elalaoui, ELMELOUKY Abderrahmane, TALEB Mustapha, ABDELLAOUI Abdelfattah, HAMMOUTI Belkheir, OBOT Ime Bassey. Towards Understanding the Anticorrosive Mechanism of Novel Surfactant Based on Mentha pulegium Oil as Eco-friendly Bio-source of Mild Steel in Acid Medium: a Combined DFT and Molecular Dynamics Investigation[J]. 高等学校化学研究, 2019, 35(1): 85-100.
[9]	Xiaoyu, WANG Yu, FAN Yong, BAI Fuquan, XU Jianing. Accurate Control of Deuterated Locations and Amount of Deep Blue Ir(dfpypy)₂pic for Phosphorescent Efficiency Enhancement: Evaluations from Theoretical Aspect[J]. 高等学校化学研究, 2018, 34(5): 781-785.
[10]	WANG Shuo, GAO Yu, SU Xiaofang, YAN Likai. Exploration on Charge Transfer and Absorption Spectra of Spiro[fluorene-9,90-xanthene]-based Polyoxometalate Hybrids Toward High Performance Dye-sensitized Solar Cell[J]. 高等学校化学研究, 2018, 34(5): 767-771.
[11]	ZHANG Weiwei, LI Huijing, WU Yanchao, LUO Qi, LIU Huanhuan, NIU Lin. Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel[J]. 高等学校化学研究, 2018, 34(5): 817-822.
[12]	FU Peng, JIA Ran, WANG Jian, Roberts I. EGLITIS, ZHANG Hongxing. 3D-Graphene/Boron Nitride-stacking Material: a Fundamental van der Waals Heterostructure[J]. 高等学校化学研究, 2018, 34(3): 434-439.
[13]	ZHANG Hongmei, LIU Yan, MA Fangping, QIU Wei, LEI Bo, SHEN Jinyou, SUN Xiuyun, HAN Weiqing, LI Jiansheng, WANG Lianjun. Density Functional Theoretical Studies on Effect of Intramolecular Hydrogen Bonds on Reduction of Nitrophenols[J]. 高等学校化学研究, 2017, 33(5): 785-793.
[14]	MONIA Chebbi, HAMMOUDA Chebbi, HEDI M'rabet, YOUSSEF Arfaoui. Theoretical and Experimental Study of the Reaction of 2-Guanidinobenzimidazole on a Series of meta-Substituted Benzaldehydes[J]. 高等学校化学研究, 2017, 33(5): 765-772.
[15]	LÜ Cunqin, LIU Jianhong, JIN Chun, GUO Yong, WANG Guichang. A DFT+U Investigation on Methylamine Decomposition Catalyzed by Pt₄ Cluster Supported on Oxygen Defective Rutile (110) TiO₂[J]. 高等学校化学研究, 2017, 33(3): 406-414.

Computational Bottom-up Design of Ytterbium(Ⅱ) Complex with Pyridyl Amido Ligand

Computational Bottom-up Design of Ytterbium(Ⅱ) Complex with Pyridyl Amido Ligand

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

本文评价