取代基对咔咯锰(V)-氧配合物Mn―O的成键影响

doi:10.3866/PKU.WHXB201205101

Abstract

Abstract:

Density functional theory (DFT) calculations are used to investigate the effect of substituents on the Mn―O bond in A3-type oxo-manganese(V) corrole complexes. Results indicate that the Mn―O bonds in all the investigated oxo-manganese(V) corrole complexes are triply bonded by one σ and two π bonds. As the electron withdrawing ability of the substituents increases, the corrole skeleton contracts, resulting in a decrease in the Mn―O bond length, and the Mn―O Raman stretching vibration shifts to higher wavenumber. As the electrostatic potential of the substituents changes from positive to negative, the electrostatic interaction between oxygen and substituents changes from a negative-positive electrostatic attraction to a negative-negative electrostatic repulsion. Electron withdrawing substituents enhance oxygen reactivity of corrole Mn-oxo complexes by lowering the Mn―O bond dissociation energy.

Key words: Density functional theory, Corrole, Mn-oxo complex, Electrostatic potential

HE Jing, XU Zhi-Guang, ZENG Yun-Xiu, XU Xuan, YU Lan, WANG Qi, LIU Hai-Yang. Effect of Substituents on Mn―O Bond in Oxo-Manganese(V) Corrole Complexes[J].Acta Phys. -Chim. Sin., 2012, 28(07): 1658-1664.

References

(1) Reedijk, J. Bioinorganic Catalysis; Reedijk, J. Ed.; MarcelDekker Inc.: New York, 1993; pp 347-393.
(2) Meunier, B. Biomimetic Oxidations Catalyzed by Transition Metal Complexes; Meunier, B. Ed.; Imperial College Press:London, 2000.
(3) Sheldon, R. A. Metalloporphyrins in Catalytic Oxidations;Sheldon, R. A. Ed.; Marcel Dekker Inc.: New York, 1994.
(4) Yagi, M.; Kaneko, M. Chem. Rev. 2001, 101, 21. doi: 10.1021/cr980108l
(5) Rebelo, S. L. H.; Pereira, M. M.; Simões, M. M. Q.; Neves, M.G.; Cavaleiro, J. A. S. J. Catal. 2005, 234, 76. doi: 10.1016/j.jcat.2005.05.026
(6) Gross, Z.; Galili, N.; Saltsman, I. Angew. Chem. Int. Edit. 1999,38, 1427. doi: 10.1002/(SICI)1521-3773(19990517)38:10<1427::AID-ANIE1427>3.0.CO;2-1
(7) Gryko, D. T.; Koszarna, B. Org. Biomol. Chem. 2003, 1, 350.doi: 10.1039/b208950e
(8) Golubkov, G.; Bendix, J.; Gray, H. B.; Mahammed, A.;Goldberg, I.; DiBilio, A. J.; Gross, Z. Angew. Chem. Int. Edit.2001, 40, 2132. doi: 10.1002/1521-3773(20010601)40:11<2132::AID-ANIE2132>3.0.CO;2-5
(9) Gross, Z.; Golubkov, G.; Simkhovich, L. Angew. Chem. Int. Edit. 2000, 39, 4045. doi: 10.1002/1521-3773(20001117)39:22<4045::AID-ANIE4045>3.0.CO;2-P
(10) de Visser, S. P.; Ogliaro, F.; Gross, Z.; Shaik, S. Chem. Eur. J.2001, 7, 4954. doi: 10.1002/1521-3765(20011119)7:22<4954::AID-CHEM4954>3.0.CO;2-U
(11) Liu, H. Y.; Lai, T. S.; Yeung, L. L.; Chang, C. K. Org. Lett.2003, 5, 617. doi: 10.1021/ol027111i
(12) Liu, H. Y.; Yam, F.; Xie, Y. T.; Li, X. Y.; Chang, C. K. J. Am. Chem. Soc. 2009, 131, 12890. doi: 10.1021/ja905153r
(13) Gao, Y.; Akermark, T.; Liu, J. H.; Sun, L. C.; Akermark, B.J. Am. Chem. Soc. 2009, 131, 8726. doi: 10.1021/ja901139r
(14) 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
(15) Zhang, R.; Harishchandra, D. N.; Newcomb, M. Chem. Eur. J.2005, 11, 5713. doi: 10.1002/chem.200500134
(16) Kumar, A.; Goldberg, I.; Botoshansky, M.; Buchman, Y.; Gross,Z. J. Am. Chem. Soc. 2010, 132, 15233. doi: 10.1021/ja1050296
(17) Rong, C.; Lian, S.; Yin, D.; Zhong, A.; Zhang, R.; Liu, S. Chem. Phys. Lett. 2007, 434, 149. doi: 10.1016/j.cplett.2006.11.092
(18) Eikey, R. A.; Khan, S. I.; Abu-Omar, M. M. Angew. Chem. Int. Edit. 2002, 41, 3592.
(19) Steene, E.;Wondimagegn, T.; Ghosh, A. J. Phys. Chem. B 2001,105, 11406. doi: 10.1021/jp012037r
(20) Liu, H. Y.; Li, L.; Ying, X.;Wang, X. L.; Xu, Z. G.; Liao, S. J.;Chang, C. K. Acta Phys. -Chim. Sin. 2008, 24, 1602. [刘海洋, 李立, 应晓, 王湘利, 徐志广, 廖世军, 张启光. 物理化学学报, 2008, 24, 1602.] doi: 10.3866/PKU.WHXB20080913]
(21) Reed, A. E.; Curtiss, L. A.;Weinhold, F. Chem. Rev. 1988, 88,899. doi: 10.1021/cr00088a005
(22) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03,Revision A.01; Gaussian Inc.: Pittsburgh, PA, 2003.
(23) Miller, C. G.; Gordon-Wylie, S.W.; Horwitz, C. P.; Strazisar, S.A.; Peraino, D. K.; Clark, G. R.;Weintraub, S. T.; Collins, T. J.J. Am. Chem. Soc. 1998, 120, 11540. doi: 10.1021/ja972922g
(24) Mandimutsira, B. S.; Ramdhanie, B.; Todd, R. C.;Wang, H.;Zareba, A. A.; Czernuszewicz, R. S.; Goldberg, D. P. J. Am. Chem. Soc. 2002, 124, 15170. doi: 10.1021/ja028651d
(25) Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502. doi: 10.1021/jp960976r
(26) Ballhausen, C. J.; Gray, H. B. Inorg. Chem. 1962, 1, 111. doi: 10.1021/ic50001a022
(27) Workman, J. M.; Powell, R. D.; Procyk, A. D.; Collins, T. J.;Bocian, D. F. Inorg. Chem. 1992, 31, 1548. doi: 10.1021/ic00035a003
(28) Jin, N.; Ibrahim. M.; Spiro, T. G.; Groves, J. T. J. Am. Chem. Soc. 2007, 129, 12416. doi: 10.1021/ja0761737
(29) Shimazaki, Y.; Nagano, T.; Takesue, H.; Ye, B. H.; Tani, F.;Naruta, Y. Angew. Chem. Int. Edit. 2004, 43, 98. doi: 10.1002/anie.200352564
(30) Liu, H. Y.; Zhou, H.; Liu, L. Y.; Ying, X.; Jiang, H. F.; Chang, C.K. Chem. Lett. 2007, 36, 274. doi: 10.1246/cl.2007.274

[1]	. A DFT Study on S-Scheme Heterojunction Consisting of Pt Single Atom Loaded G-C₃N₄ and BiOCl for Photocatalytic CO₂ Reduction [J]. Acta Phys. -Chim. Sin., 2023, 39(6): 2212026-0.
[2]	Ruoning Li, Xue Zhang, Na Xue, Jie Li, Tianhao Wu, Zhen Xu, Yifan Wang, Na Li, Hao Tang, Shimin Hou, Yongfeng Wang. Hierarchical Self-Assembly of Ag-Coordinated Motifs on Ag(111) [J]. Acta Phys. -Chim. Sin., 2022, 38(8): 2011060-.
[3]	Haoran Lu, Yaqing Wei, Run Long. Charge Localization Induced by Nanopore Defects in Monolayer Black Phosphorus for Suppressing Nonradiative Electron-Hole Recombination through Time-Domain Simulation [J]. Acta Phys. -Chim. Sin., 2022, 38(5): 2006064-.
[4]	Yishun Yang, Min Zhou, Yanxia Xing. Symmetry-Dependent Transport Properties of γ-Graphyne-based Molecular Magnetic Tunnel Junctions [J]. Acta Phys. -Chim. Sin., 2022, 38(4): 2003004-.
[5]	Mengting Li, Xingqun Zheng, Li Li, Zidong Wei. Research Progress of Hydrogen Oxidation and Hydrogen Evolution Reaction Mechanism in Alkaline Media [J]. Acta Phys. -Chim. Sin., 2021, 37(9): 2007054-.
[6]	Xingang Fei, Haiyan Tan, Bei Cheng, Bicheng Zhu, Liuyang Zhang. 2D/2D Black Phosphorus/g-C₃N₄ S-Scheme Heterojunction Photocatalysts for CO₂ Reduction Investigated using DFT Calculations [J]. Acta Phys. -Chim. Sin., 2021, 37(6): 2010027-.
[7]	Yunfei Wang, Jianhua Liu, Mei Yu, Jinyan Zhong, Qisen Zhou, Junming Qiu, Xiaoliang Zhang. SnO₂ Surface Halogenation to Improve Photovoltaic Performance of Perovskite Solar Cells [J]. Acta Phys. -Chim. Sin., 2021, 37(3): 2006030-.
[8]	Junjie Shi, Ziqi Hu, Yihao Yang, Yuxiang Bu, Zujin Shi. Stability and Formation Mechanism of Endohedral Metal Carbonitride Clusterfullerenes [J]. Acta Phys. -Chim. Sin., 2021, 37(10): 1907077-.
[9]	Xuezhu Xiao, Xiaofang Cao, Dongbo Zhao, Chunying Rong, Shubin Liu. Quantification of Molecular Basicity for Amines: a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study [J]. Acta Physico-Chimica Sinica, 2020, 36(11): 1906034-.
[10]	Zhichao Huang,Yazhong Dai,Xiaojie Wen,Dan Liu,Yuxuan Lin,Zhen Xu,Jian Pei,Kai Wu. Conformational Switching of Verdazyl Radicals on Au(111) [J]. Acta Physico-Chimica Sinica, 2020, 36(1): 1907043-.
[11]	Dan WANG,Xunlei DING,Henglu LIAO,Jiayu DAI. Methane Activation on (Au/Ag)₁-Doped Vanadium Oxide Clusters [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1005-1013.
[12]	Qiang CHEN,Li-Xue JIANG,Hai-Fang LI,Jiao-Jiao CHEN,Yan-Xia ZHAO,Sheng-Gui HE. Thermal Activation of Methane by Diatomic Vanadium Boride Cations [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1014-1020.
[13]	Mengru HAN,Yanan ZHOU,Xuan ZHOU,Wei CHU. Tunable Reactivity of MNi₁₂ (M = Fe, Co, Cu, Zn) Nanoparticles Supported on Graphitic Carbon Nitride in Methanation [J]. Acta Physico-Chimica Sinica, 2019, 35(8): 850-857.
[14]	Yue ZHAO,Jiatong CUI,Jichuang HU,Jiabi MA. Reactivities of VO_1–4⁺ Toward n-C_mH_2m+2 (m = 3, 5, 7) as Functions of Oxygen Content and Carbon Chain Length [J]. Acta Phys. -Chim. Sin., 2019, 35(5): 531-538.
[15]	Martínez GONZÁLEZ Marco,Carlos CÁRDENAS,Juan I. RODRÍGUEZ,Shubin LIU,Farnaz HEIDAR-ZADEH,Ramón Alain MIRANDA-QUINTANA,Paul W. AYERS. Quantitative Electrophilicity Measures [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 662-674.

Effect of Substituents on Mn―O Bond in Oxo-Manganese(V) Corrole Complexes

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0