Citation: ZHANG Xiao-Hui, XU Zhi-Guang, NG Li-Zhen, XU Xuan, SHEN Gui-Xian, CHEN Hua-Bin, LIU Hai-Yang. Stability of trans-Dioxo Manganese(V) Corrole Complex[J]. Acta Physico-Chimica Sinica, ;2015, 31(6): 1069-1076. doi: 10.3866/PKU.WHXB201504022 shu

Stability of trans-Dioxo Manganese(V) Corrole Complex

1.
1 School of Chemistry and Environment, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, South China Normal University, Guangzhou 510006, P. R. China;
2 Department of Chemistry, South China University of Technology, Guangzhou 510641, P. R. China

Received Date: 2 February 2015
Available Online: 2 April 2015
Fund Project: 国家自然科学基金(21171057, 21275057, 21371059) (21171057, 21275057, 21371059)广东省自然科学基金(S2012010008763)资助项目 (S2012010008763)

The stability of anionic trans-dioxo manganese(V) corrole complex and the protonated species structure were investigated using density functional theory (DFT) with B3LYP method. The calculation results show that trans-dioxo manganese(V) corrole complex has one σ and two π orbitals in its O=Mn=O bonds, which are composed of the d orbital of the manganese atom and p orbitals of the two oxygen atoms. Enhancement of the electron-withdrawing ability of substituents results in a decrease in the O=Mn=O bond lengths, and shifts the O=Mn=O Raman stretching vibration to a higher wavenumber. On protonation, one of the axial oxygen atoms gains two protons and is transformed into a water molecule. The manganese atom then cannot hold water tightly to form effective coordination bonds with water. This results in irreversible protonation of the trans-dioxo manganese(V) corrole complex, which leads to formation of an oxomanganese (V) corrole complex.
- Density functional theory,
- trans-Dioxo manganese(V) corrole complex,
- Stability,
- Protonation
1. [1]
  
  (1) Reedijk, J. Bioinorganic Catalysis; Reedijk, J. Ed.; Marcel Dekker Inc.: New York, 1993; pp 347-393.
2. [2]
  (2) Meunier, B. Biomimetic Oxidations Catalyzed by Transition Metal Complexes; Meunier, B. Ed.; Imperial College Press: London, 2000.
3. [3]
  (3) Sheldon, R. A. Metalloporphyrins in Catalytic Oxidations; Sheldon, R. A. Ed.; Marcel Dekker Inc.: New York, 1994.
4. [4]
  (4) McEvoy, J. P.; Brudvig, G.W. Chem. Rev. 2006, 106, 4455. doi: 10.1021/cr0204294
5. [5]
  (5) Yagi, M.; Kanako, M. Chem. Rev. 2001, 101, 21. doi: 10.1021/cr980108l
6. [6]
  (6) Rebelo, S. L. H.; Pereira, M. M.; Simoes, M. M. Q.; Neves, M. G.; Cavaleiro, J. A. S. J. Catal. 2005, 234, 76. doi: 10.1016/j.jcat.2005.05.026
7. [7]
  (7) Shimazaki, Y.; Nagano, T.; Takesue, H.; Ye, B. H.; Tani, F.; Naruta, Y. Angew. Chem. Int. Edit. 2004, 43, 98.
8. [8]
  (8) Gao, Y.; Åkermark, T.; Liu, J. H.; Sun, L. C.; Akermark, B. J. Am. Chem. Soc. 2009, 31, 8726.
9. [9]
  (9) Liu, X.; Wang, F. Y. Coord. Chem. Rev. 2012, 256, 1115.
10. [10]
  (10) Groves, J. T.; Lee, J.; Marla, S. S. J. Am. Chem. Soc. 1997, 119, 6269. doi: 10.1021/ja962605u
11. [11]
  (11) Jin, N.; Ibrahim, M.; Spiro, T. G.; Groves, J. T. J. Am. Chem. Soc. 2007, 129, 12416. doi: 10.1021/ja0761737
12. [12]
  (12) Gross, Z. Angew. Chem. Int. Edit. 2008, 47, 2737.
13. [13]
  (13) Balcells, D.; Raynaud, C.; Crabtree, R. H.; Eisenstein, O. Inorg. Chem. 2008, 47, 10090. doi: 10.1021/ic8013706
14. [14]
  (14) Gross, Z.; Simkhovich, L.; Galili, N. Chem. Commun. 1999, 599.
15. [15]
  (15) Gross, Z.; lubkov, G.; Simkhovich, L. Angew. Chem. Int. Edit. 2000, 39, 4045.
16. [16]
  (16) Kumar, A.; ldberg, I.; Botoshansky, M.; Buchman, Y.; Gross, Z. J. Am. Chem. Soc. 2010, 132, 15233. doi: 10.1021/ja1050296
17. [17]
  (17) Liu, H. Y.; Mahmood, M. H. R.; Qiu, S. X. S.; Chang, C. K. Coord. Chem. Rev. 2013, 257, 1306. doi: 10.1016/j.ccr.2012.12.017
18. [18]
  (18) Aviv, I.; Gross, Z. Chem. Commun. 2007, 1987.
19. [19]
  (19) Becke, A. D. Phys. Rev. A 1988, 38, 3098. doi: 10.1103/PhysRevA.38.3098
20. [20]
  (20) Perdew, J. P. Phys. Rev. B 1986, 33, 8822. doi: 10.1103/PhysRevB.33.8822
21. [21]
  (21) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
22. [22]
  (22) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865
23. [23]
  (23) Becke, A. D. J. Chem. Phys. 1993, 98, 5648. doi: 10.1063/1.464913
24. [24]
  (24) He, J.; Xu, Z. G.; Zeng, Y. X.; Xu, X.; Yu, L.; Wang, Q.; Liu, H. Y. Acta Phys. -Chim. Sin. 2012, 28, 1658. [何婧, 徐志广, 曾允秀, 许旋, 喻兰, 王琦, 刘海洋, 物理化学学报, 2012, 28, 1658.] doi: 10.3866/PKU.WHXB201205101
25. [25]
  (25) De Angelis, F.; Jin, N.; Car, R.; Groves, J. T. Inorg. Chem. 2006, 45, 4268. doi: 10.1021/ic060306s
26. [26]
  (26) Jin, N.; Lahaye, D. E.; Groves, J. T. Inorg. Chem. 2010, 49, 11516. doi: 10.1021/ic1015274
27. [27]
  (27) Arunkumar, C.; Lee, Y. M.; Lee, J. Y.; Fukuzumi, S.; Nam, W. Chem. -Eur. J. 2009, 15, 11482. doi: 10.1002/chem.200901362
28. [28]
  (28) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
29. [29]
  (29) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03, Revision A.01; Gaussian Inc.: Pittsburgh, PA, 2003.
30. [30]
  (30) uterman M. J. Mol. Spectrosc. 1961, 6, 138. doi: 10.1016/0022-2852(61)90236-3
31. [31]
  (31) Mandimutsira, B. S.; Ramdhanie, B.; Todd, R. C.; Wang, H.; Zareba, A. A.; Czernuszewicz, R. S.; ldberg, D. P. J. Am. Chem. Soc. 2002, 124, 15170. doi: 10.1021/ja028651d
32. [32]
  (32) Kim, S. H.; Park, H.; Seo, M. S.; Kubo, M.; Ogura, T.; Klajn, J.; Gryko, D. T.; Valentine, J. S.; Nam, W. J. Am. Chem. Soc. 2010, 132, 14030. doi: 10.1021/ja1066465
1. [1]
  Shitao Fu , Jianming Zhang , Cancan Cao , Zhihui Wang , Chaoran Qin , Jian Zhang , Hui Xiong . Study on the Stability of Purple Cabbage Pigment. University Chemistry, 2024, 39(4): 367-372. doi: 10.3866/PKU.DXHX202401059
2. [2]
  Jiaxi Xu , Yuan Ma . Influence of Hyperconjugation on the Stability and Stable Conformation of Ethane, Hydrazine, and Hydrogen Peroxide. University Chemistry, 2024, 39(11): 374-377. doi: 10.3866/PKU.DXHX202402049
3. [3]
  Guangming YIN , Huaiyao WANG , Jianhua ZHENG , Xinyue DONG , Jian LI , Yi'nan SUN , Yiming GAO , Bingbing WANG . Preparation and photocatalytic degradation performance of Ag/protonated g-C₃N₄ nanorod materials. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1491-1500. doi: 10.11862/CJIC.20240086
4. [4]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
5. [5]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
6. [6]
  Xiaoning TANG , Junnan LIU , Xingfu YANG , Jie LEI , Qiuyang LUO , Shu XIA , An XUE . Effect of sodium alginate-sodium carboxymethylcellulose gel layer on the stability of Zn anodes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1452-1460. doi: 10.11862/CJIC.20240191
7. [7]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
8. [8]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
9. [9]
  Jing SU , Bingrong LI , Yiyan BAI , Wenjuan JI , Haiying YANG , Zhefeng Fan . Highly sensitive electrochemical dopamine sensor based on a highly stable In-based metal-organic framework with amino-enriched pores. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1337-1346. doi: 10.11862/CJIC.20230414
10. [10]
  Qilu DU , Li ZHAO , Peng NIE , Bo XU . Synthesis and characterization of osmium-germyl complexes stabilized by triphenyl ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1088-1094. doi: 10.11862/CJIC.20240006
11. [11]
  Keweiyang Zhang , Zihan Fan , Liyuan Xiao , Haitao Long , Jing Jing . Unveiling Crystal Field Theory: Preparation, Characterization, and Performance Assessment of Nickel Macrocyclic Complexes. University Chemistry, 2024, 39(5): 163-171. doi: 10.3866/PKU.DXHX202310084
12. [12]
  Yingchun ZHANG , Yiwei SHI , Ruijie YANG , Xin WANG , Zhiguo SONG , Min WANG . Dual ligands manganese complexes based on benzene sulfonic acid and 2, 2′-bipyridine: Structure and catalytic properties and mechanism in Mannich reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1501-1510. doi: 10.11862/CJIC.20240078
13. [13]
  Xiaowei TANG , Shiquan XIAO , Jingwen SUN , Yu ZHU , Xiaoting CHEN , Haiyan ZHANG . A zinc complex for the detection of anthrax biomarker. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1850-1860. doi: 10.11862/CJIC.20240173
14. [14]
  Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
15. [15]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
16. [16]
  Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two Ln^Ⅲ₃ complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
17. [17]
  Wei Li , Ze Chang , Meihui Yu , Ying Zhang . Curriculum Ideological and Political Design of Piezoelectricity Measurement Experiments of Coordination Compounds. University Chemistry, 2024, 39(2): 77-82. doi: 10.3866/PKU.DXHX202308004
18. [18]
  Ji Qi , Jianan Zhu , Yanxu Zhang , Jiahao Yang , Chunting Zhang . Visible Color Change of Copper (II) Complexes in Reversible SCSC Transformation: The Effect of Structure on Color. University Chemistry, 2024, 39(3): 43-57. doi: 10.3866/PKU.DXHX202307050
19. [19]
  Cunling Ye , Xitong Zhao , Hongfang Wang , Zhike Wang . A Formula for the Calculation of Complex Concentrations Arising from Side Reactions and Its Applications. University Chemistry, 2024, 39(4): 382-386. doi: 10.3866/PKU.DXHX202310043
20. [20]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017

Get Citation

PDF

XML

Metrics

PDF Downloads(268)
Abstract views(671)
HTML views(22)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142