Theoretical Study on Electronic Properties and Stability of [Mo6O19]2- and Tungsten Substituted Complexes Bearing Lindqvist Structure

Abstract

Abstract:

In order to understand the effects of substituted W atoms on the Mo Lindqvist-type complexes, the electronic properties and stability of the [Mo₆O₁₉]^2- and its two W substituents were investigated via density functional theory(DFT) method at the BP86 functional level. The results are well consistent with the experimental values. According to the analysis of Mulliken population, bond energy and the frontier orbitals, we concluded that the [4,5-W₂Mo₄O₁₉]^2- is more stable than [4,6-W₂Mo₄O₁₉]^2-, however, the [4,5-W₂Mo₄O₁₉]^2- is more active than [4,6-W₂Mo₄O₁₉]^2-. Our calculations can provide the powerful theoretical support to the experimental investigation of the Lindqvist complexes.

Key words: Mo and W polyoxometalates, Bond energy, Density functional theory

TrendMD:

SHU Xin, ZHOU Xin, PAN Qing-Jiang, LI Ming-Xia, ZHANG Hong-Xing*, ....... Theoretical Study on Electronic Properties and Stability of [Mo₆O₁₉]^2- and Tungsten Substituted Complexes Bearing Lindqvist Structure[J]. Chem. J. Chinese Universities, 2009, 30(5): 1014.

[1]	HE Hongrui, XIA Wensheng, ZHANG Qinghong, WAN Huilin. Density-functional Theoretical Study on the Interaction of Indium Oxyhydroxide Clusters with Carbon Dioxide and Methane [J]. Chem. J. Chinese Universities, 2022, 43(8): 20220196.
[2]	WONG Honho, LU Qiuyang, SUN Mingzi, HUANG Bolong. Rational Design of Graphdiyne-based Atomic Electrocatalysts： DFT and Self-validated Machine Learning [J]. Chem. J. Chinese Universities, 2022, 43(5): 20220042.
[3]	LIU Yang, LI Wangchang, ZHANG Zhuxia, WANG Fang, YANG Wenjing, GUO Zhen, CUI Peng. Theoretical Exploration of Noncovalent Interactions Between Sc₃C₂@C₈₀ and ［12］Cycloparaphenylene Nanoring [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220457.
[4]	ZHOU Chengsi, ZHAO Yuanjin, HAN Meichen, YANG Xia, LIU Chenguang, HE Aihua. Regulation of Silanes as External Electron Donors on Propylene/butene Sequential Polymerization [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220290.
[5]	CHENG Yuanyuan, XI Biying. Theoretical Study on the Fragmentation Mechanism of CH₃SSCH₃ Radical Cation Initiated by OH Radical [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220271.
[6]	WANG Yuanyue, AN Suosuo, ZHENG Xuming, ZHAO Yanying. Spectroscopic and Theoretical Studies on 5-Mercapto-1，3，4-thiadiazole-2-thione Microsolvation Clusters [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220354.
[7]	HUANG Luoyi, WENG Yueyue, HUANG Xuhui, WANG Chaojie. Theoretical Study on the Structures and Properties of Flavonoids in Plantain [J]. Chem. J. Chinese Universities, 2021, 42(9): 2752.
[8]	MA Lijuan, GAO Shengqi, RONG Yifei, JIA Jianfeng, WU Haishun. Theoretical Investigation of Hydrogen Storage Properties of Sc， Ti， V-decorated and B/N-doped Monovacancy Graphene [J]. Chem. J. Chinese Universities, 2021, 42(9): 2842.
[9]	ZHONG Shengguang, XIA Wensheng, ZHANG Qinghong, WAN Huilin. Theoretical Study on Direct Conversion of CH₄ and CO₂ into Acetic Acid over MCu₂O_x（M = Cu²⁺， Ce⁴⁺， Zr⁴⁺） Clusters [J]. Chem. J. Chinese Universities, 2021, 42(9): 2878.
[10]	ZHENG Ruoxin, ZHANG Igor Ying, XU Xin. Development and Benchmark of Lower Scaling Doubly Hybrid Density Functional XYG3 [J]. Chem. J. Chinese Universities, 2021, 42(7): 2210.
[11]	WANG Jian, ZHANG Hongxing. Theoretical Study on the Structural-photophysical Relationships of Tetra-Pt Phosphorescent Emitters [J]. Chem. J. Chinese Universities, 2021, 42(7): 2245.
[12]	HU Wei, LIU Xiaofeng, LI Zhenyu, YANG Jinlong. Surface and Size Effects of Nitrogen-vacancy Centers in Diamond Nanowires [J]. Chem. J. Chinese Universities, 2021, 42(7): 2178.
[13]	YANG Yiying, ZHU Rongxiu, ZHANG Dongju, LIU Chengbu. Theoretical Study on Gold-catalyzed Cyclization of Alkynyl Benzodioxin to 8-Hydroxy-isocoumarin [J]. Chem. J. Chinese Universities, 2021, 42(7): 2299.
[14]	LIU Changhui, LIANG Guojun, LI Yanlu, CHENG Xiufeng, ZHAO Xian. Density Functional Theory Study of NH₃ Adsorption on Boron Nanotubes [J]. Chem. J. Chinese Universities, 2021, 42(7): 2263.
[15]	LIU Yang, LI Qingbo, SUN Jie, ZHAO Xian. Direct Synthesis of Graphene on AlN Substrates via Ga Remote Catalyzation [J]. Chem. J. Chinese Universities, 2021, 42(7): 2271.

Theoretical Study on Electronic Properties and Stability of [Mo₆O₁₉]^2- and Tungsten Substituted Complexes Bearing Lindqvist Structure

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments