Citation: NG Li-Zhen, XU Zhi-Guang, XU Xuan, HE Jing, WANG Qi, LIU Hai-Yang. Axial Coordination Behavior of Corrole Mn^Ⅲ and Mn^VO Complexes with N-Based Ligands[J]. Acta Physico-Chimica Sinica, ;2014, 30(2): 265-272. doi: 10.3866/PKU.WHXB201312181 shu

Axial Coordination Behavior of Corrole Mn^Ⅲ and Mn^VO Complexes with N-Based Ligands

NG Li-Zhen ¹ ,
XU Zhi-Guang ^1, ,
XU Xuan ¹ ,
HE Jing ¹ ,
WANG Qi ² ,
LIU Hai-Yang ^2,

1.
1 Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, 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: 8 October 2013
Available Online: 18 December 2013
Fund Project: 国家自然科学基金(21171057，21371059) (21171057，21371059)广东省自然科学基金(S2012010008763)资助项目 (S2012010008763)

The axial coordination behavior of the 5,10,15-tris(pentafluorophenyl)corrole manganese [(TPFC)Mn^Ⅲ] and 5,10,15-tris(pentafluorophenyl)corrole manganese(V)-oxo [(TPFC)Mn^VO] complexes with N-based ligands, such as imidazole, methylimidazole, isopropylimidazole, and pyridine, were investigated using density functional theory (DFT) at BP86 level. The results show these N-based ligands can form a stable axial coordination complex with (TPFC)Mn^Ⅲ in its quintet state. The coordination binding strength followed the order imidazole>4-methylimidazole>pyridine, which is in agreement with experimental results. The binding energy and the large distance between the Mn and N atom of the ligands indicates that (TPFC)Mn^VO cannot form an effective coordination bond in its singlet or triple state. Natural bond orbital (NBO) analysis indicates that the 3d orbitals of the Mn atom in (TPFC)Mn^VO are fully occupied, and there are no empty 3d orbitals to accept lone pair electrons from the ligands. However, there is a weak coordination interaction between the ligands and (TPFC)Mn^VO in its triplet state.
- Corrole,
- Manganese,
- Manganese-oxo complex,
- Density functional theory,
- Axial coordination
1. [1]
  
  (1) Gross, Z. J. Biol. Inorg. Chem. 2001, 6, 733.
2. [2]
  (2) Gross, Z.; Gray, H. B. Comments Inorg. Chem. 2006, 27, 61.doi: 10.1080/02603590600666256
3. [3]
  (3) Gross, Z.; Galili, N.; Saltsman, I. Angew. Chem. Int. Edit. 1999,38, 1427.
4. [4]
  (4) Gryko, D. T.; Jadach, K. J. Org. Chem. 2001, 66, 4267.
5. [5]
  (5) Aviv, I.; Gross, Z. Chem. Commun. 2007, 1987.
6. [6]
  (6) Aviv-Harel, I.; Gross, Z. Coord. Chem. Rev. 2011, 255, 717. doi: 10.1016/j.ccr.2010.09.013
7. [7]
  (7) 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
8. [8]
  (8) Gross, Z.; Simkhovich, L.; Galili, N. Chem. Commun. 1999,599.
9. [9]
  (9) Gross, Z.; lubkov, G.; Simkhovich, L. Angew. Chem. Int. Edit. 2000, 39, 4045.
10. [10]
  (10) Bose, S.; Pariyar, A.; Biswas, A. N.; Das, P.; Bandyopadhyay, P.Catal. Commun. 2011, 12, 1193. doi: 10.1016/j.catcom.2011.04.026
11. [11]
  (11) Kumar, A.; ldberg, I.; Botoshansky, M.; Buchman, Y.; Gross,Z. J. Am. Chem. Soc. 2010, 132, 15233.
12. [12]
  (12) Liu, H. Y.; Zhou, H.; Liu, L. Y.; Ying, X.; Jiang, H. F.; Chang,C. K. Chem. Lett. 2007, 36, 274.
13. [13]
  (13) Collman, J. P.; Zeng, L.; Decreau, R. A. Chem. Commun. 2003,2974.
14. [14]
  (14) 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
15. [15]
  (15) Liu, H. Y.; Lai, T. S.; Yeung, L. L.; Chang, C. K. Org. lett. 2003,5, 617.
16. [16]
  (16) 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
17. [17]
  (17) Lai, T. S.; Lee, S. K. S.; Yeung, L. L.; Liu, H. Y.;Williams, I.D.; Chang, C. K. Chem. Commun. 2003, 620.
18. [18]
  (18) Liu, J. J.;Wang, H. H.; Ying, X.;Wang, X. L.; Zhang, H.; Liu,H. Y. Chem. J. Chin. Univ. 2011, 32, 218. [刘晶晶, 汪华华,应晓, 王湘利, 章浩, 刘海洋. 高等学校化学学报, 2011,32, 218.]
19. [19]
  (19) Ou, Z.; Erben C.; Autret, M.;.Will, S.; Rosen, D.; Lex, J.;Vogel, E.; Kadish, K. M. J. Porphyr. Phthalocyanines 2005, 9,398.
20. [20]
  (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. [21]
  (21) Zhu, C.; Liang, J.;Wang, B.; Zhu, J.; Cao, Z. Phys. Chem. Chem. Phys. 2012, 14, 12800. doi: 10.1039/c2cp41647f
22. [22]
  (22) Latifi, R.; Tahsini, L.; Karamzadeh, B.; Safari, N.; Nam,W.; deVisser, S. P. Arch. Biochem. Biophys. 2011, 507, 4.
23. [23]
  (23) Balcells, D.; Raynaud, C.; Crabtree R. H.; Eisenstein, O. Chem. Commun. 2008, 744.
24. [24]
  (24) Reed, A. E.; Curtiss, L. A.;Weinhold, F. Chem. Rev. 1988, 88,899.
25. [25]
  (25) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03,Revision A.01; Gaussian Inc.: Pittsburgh, PA, 2003.
26. [26]
  (26) Wiberg, K. B. Tetrahedron 1968, 24, 1083.
27. [27]
  (27) Prokop, K. A.; Neu, H. M.; de Visser, S. P.; ldberg, D. P.J. Am. Chem. Soc. 2011, 133, 15874.
28. [28]
  (28) Turner, P.; Gunter, M. J.; Skelton, B.W.; White, A. H.;Hambley, T.W. J. Chem. Res. 1996, 18, 220.
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Axial Coordination Behavior of Corrole MnⅢ and MnVO Complexes with N-Based Ligands

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通讯作者: 陈斌, bchen63@163.com

Axial Coordination Behavior of Corrole Mn^Ⅲ and Mn^VO Complexes with N-Based Ligands