Interplay between theory and experiment: Computational organometallic and transition metal chemistry

Accounts of Chemical Research

Volumn 43, Issue 5, 2010, Pages 602-611

  Lin, Zhenyang ^a  

^a HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77952630797     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar9002027     Document Type: Article

References (58)

1. Davidson, E. R. Computational Transition Metal Chemistry Chem. Rev 2000, 100, 351-352 and other reviews in the same issue
2. Cundari, T. R., Ed. Computational Organometallic Chemistry; Marcel Dekker: New York, 2001.
3. Maseras, F.; Lledós, A., Ed. Computational Modeling of Homogeneous Catalysis; Kluwer Academic Publishers: Dordrecht, the Netherlands, 2002.
4. Frenking, G., Ed. Theoretical Aspects of Transition Metal Catalysis; Topics in Organometallic Chemistry, Vol. 12; Springer: New York, 2005.
5. Hartwig, J. F.; Muhoro, C. N.; He, X.; Eisenstein, O.; Bosque, R.; Maseras, F. Catecholborane Bound to Titanocene. Unusual Coordination of Ligand s-Bonds J. Am. Chem. Soc. 1996, 118, 10936-10937
6. 3)]: A Monoborane σ Complex Angew. Chem., Int. Ed. Engl. 1997, 36, 1510-1512
7. Muhoro, C. N.; He, X.; Hartwig, J. F. Titanocene Borane σ-Complexes J. Am. Chem. Soc. 1999, 121, 5033-5046
8. 4) J. Organomet. Chem. 1996, 513, 273-275
9. Adams, C. J.; Baber, R. A.; Batsanov, A. S.; Bramham, G.; Charmant, J. P. H.; Haddow, M. F.; Howard, J. A. K.; Lam, W. H.; Lin, Z.; Mader, T. B.; Norman, N. C.; Orpen, A. G. Synthesis and Reactivity of Cobalt Boryl Complexes Dalton Trans. 2006, 1370-1373
10. Tippe, A.; Hamilton, W. C. Neutron Diffraction Study of Decaborane Inorg. Chem. 1969, 8, 464-470
11. Lam, W. H.; Lin, Z. Bonding Analysis of Titanocene Borane σ-Complexes Organometallics 2000, 19, 2625-2628
12. 8] Cluster Angew. Chem., Int. Ed. Engl. 1997, 36, 1686-1689
13. Pyykko, P. Strong Closed-Shell Interactions in Inorganic Chemistry Chem. Rev. 1997, 97, 597-636
14. Xu, Z.; Lin, Z. Unusual Five-Center, Four-Electron Bonding in a Rhodium-Bismuth Complex with Pentagonal-Bipyramidal Geometry Angew. Chem., Int. Ed. 1998, 37, 1971-1976
15. Mingos, D. M. P.; Slee, T.; Lin, Z. Bonding Models for Ligated and Bare Clusters Chem. Rev. 1990, 90, 383-402
16. 2] J. Chem. Soc., Chem. Commun. 1982, 811-813
17. Bleeke, J. R. Metallabenzenes Chem. Rev. 2001, 101, 1205-1228
18. Wright, L. J. Metallabenzenes and Metallabenzenoids Dalton Trans. 2006, 1821-1827
19. Landorf, C. W.; Haley, M. M. Recent Advances in Metallabenzene Chemistry Angew. Chem., Int. Ed. 2006, 45, 3914-3936
20. Hung, W. Y.; Zhu, J.; Wen, T. B.; Yu, K. P.; Sung, H. H. Y.; Williams, I. D.; Lin, Z. Y.; Jia, G. Osmabenzenes from the Reactions of a Dicationic Osmabenzyne Complex J. Am. Chem. Soc. 2006, 128, 13742-13752
21. Zhu, J.; Jia, G.; Lin, Z. Understanding Nonplanarity in Metallabenzene Complexes Organometallics 2007, 26, 1986-1995
22. Leung, C. W.; Zheng, W.; Zhou, Z.; Lin, Z.; Lau, C. P. Mechanism of Catalytic Hydration of Nitriles with Hydrotris(pyrazolyl)borato (Tp) Ruthenium Complexes Organometallics 2008, 27, 4957-4969
23. 2- N, O -NH - CPhN - CPhO): A Story of How Computational Studies Contribute to the Structural Characterization Process J. Theor. Comput. Chem. 2009, 8, 417-422
24. Labinger, J. A.; Bercaw, J. E. Understanding and Exploiting C-H Bond Activation Nature 2002, 417, 507-514
25. Goldberg, K. I.; Goldman, A. S., Eds. Activation and Functionalization of C-H Bonds; Oxford University Press: Washington, DC, 2004.
26. Crabtree, R. H. The Organometallic Chemistry of the Transition Metals, 4 th ed.; John Wiley & Sons: New York, 2005, p 176.
27. Ng, S. M.; Lam, W. H.; Mak, C. C.; Tsang, C. W.; Jia, G.; Lin, Z.; Lau, C. P. C-H Bond Activation by a Hydrotris(pyrazolyl)borato Ruthenium Hydride Complex Organometallics 2003, 22, 641-651
28. 3) Chem. - Eur. J. 2003, 9, 2775-2782
29. nMR′ + R-H Coord. Chem. Rev. 2007, 251, 2280-2291
30. Webster, C. E.; Fan, Y.; Hall, M. B.; Kunz, D.; Hartwig, J. F. Experimental and Computational Evidence for a Boron-Assisted, σ-Bond Metathesis Pathway for Alkane Borylation J. Am. Chem. Soc. 2003, 125, 858-859
31. Oxgaard, J.; Muller, R. P.; Goddard, W. A., III; Periana, R. A. Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins J. Am. Chem. Soc. 2004, 126, 352-363
32. Perutz, R. N.; Sabo-Etienne, S. The σ-CAM Mechanism: σ Complexes as the Basis of σ-Bond Metathesis at Late-Transition-Metal Centers Angew. Chem., Int. Ed. 2007, 46, 2578-2592
33. Vastine, B. A.; Hall, M. B. Carbon-Hydrogen Bond Activation: Two, Three, or More Mechanisms J. Am. Chem. Soc. 2007, 129, 12608-12609
34. Vastine, B. A.; Hall, M. B. The Molecular and Electronic Structure of Carbon-Hydrogen Bond Activation and Transition Metal Assisted Hydrogen Transfer Coord. Chem. Rev. 2009, 253, 1202-1208
35. Takahashi, K.; Ishiyama, T.; Miyaura, N. Addition and Coupling Reactions of Bis(pinacolato)diboron Mediated by CuCl in the Presence of Potassium Acetate Chem. Lett. 2000, 982-983
36. Takahashi, K.; Ishiyama, T.; Miyaura, N. A Borylcopper Species Generated from bis(pinacolato)diboron and its Addition to α,β-Unsaturated Carbonyl Compounds and Terminal Alkynes J. Organomet. Chem. 2001, 625, 47-53
37. Entwistle, C. D.; Marder, T. B. Boron Chemistry Lights the Way: Optical Properties of Molecular and Polymeric Systems Angew. Chem., Int. Ed. 2002, 41, 2927-2931
38. Entwistle, C. D.; Marder, T. B. Applications of Three-Coordinate Organoboron Compounds and Polymers in Optoelectronics Chem. Mater. 2004, 16, 4574-4585
39. Zhu, J.; Lin, Z.; Marder, T. B. The Trans Influence of Boryl Ligands and Comparison with C, Si, and Sn Ligands Inorg. Chem. 2005, 44, 9384-9390
40. Lam, K. C.; Lam, W. H.; Lin, Z.; Marder, T. B.; Norman, N. C. Structural Analysis of Five-Coordinate Transition Metal Boryl Complexes with Different d-Electron Configurations Inorg. Chem. 2004, 43, 2541-2547
41. 2 to CO Catalyzed by Copper(I) Boryl Complexes J. Am. Chem. Soc. 2006, 128, 15637-15643
42. 2 to CO J. Am. Chem. Soc. 2005, 127, 17196-17197
43. Laitar, D. S.; Tsui, E. Y.; Sadighi, J. P. Copper(I) β-Boroalkyls from Alkene Insertion: Isolation and Rearrangement Organometallics 2006, 25, 2405-2408
44. Dang, L.; Zhao, H.; Lin, Z.; Marder, T. B. DFT Studies of Alkene Insertions into Cu-B Bonds in Copper(I) Boryl Complexes Organometallics 2007, 26, 2824-2832
45. Dang, L.; Lin, Z.; Marder, T. B. Boryl Ligands and Their Roles in Metal-Catalysed Borylation Reactions Chem. Commun. 2009, 3987-3995
46. Marder, T. B. Metal Boryl Compounds and Metal-Catalysed Borylation Process: Synthetic Applications and Mechanistic Considerations. In Specialist Periodical Reports: Organometallic Chemistry; Fairlamb, I. J. S.; Lynam, J. M., Eds.; Royal Society of Chemistry: Cambridge, U.K., 2008; Vol. 34, pp 46 - 57.
47. Dang, L.; Lin, Z.; Marder, T. B. DFT Studies on the Borylation of α,β-Unsaturated Carbonyl Compounds Catalyzed by Phosphine Copper(I) Boryl Complexes and Observations on the Interconversions Between O- and C-Bound Enolates of Cu, B, and Si Organometallics 2008, 27, 4443-4454
48. Segawa, Y.; Yamashita, M.; Nozaki, K. Boryllithium: Isolation, Characterization, and Reactivity as a Boryl Anion Science 2006, 413, 113-115
49. Marder, T. B. Boron Goes on the Attack Science 2006, 413, 69-70
50. Braunschweig, H. Lithiumboryl-A Synthon for a Nucleophilic Boryl Anion Angew. Chem., Int. Ed. 2007, 46, 1946-1948
51. Segawa, Y.; Suzuki, Y.; Yamashita, M.; Nozaki, K. Chemistry of Boryllithium: Synthesis, Structure, and Reactivity J. Am. Chem. Soc. 2008, 130, 16069-16079
52. Laitar, D. S.; Tsui, E. Y.; Sadighi, J. P. Catalytic Diboration of Aldehydes via Insertion into the Copper-Boron Bond J. Am. Chem. Soc. 2006, 128, 11036-11037
53. Zhao, H.; Dang, L.; Marder, T. B.; Lin, Z. DFT Studies on the Mechanism of the Diboration of Aldehydes Catalyzed by Copper(I) Boryl Complexes J. Am. Chem. Soc. 2008, 130, 5586-5594
54. Goj, L. A.; Blue, E. D.; Munro-Leighton, C.; Gunnoe, T. B.; Petersen, J. L. Cleavage of X-H Bonds (X) N, O, or C) by Copper(I) Alkyl Complexes To Form Monomeric Two-Coordinate Copper(I) Systems Inorg. Chem. 2005, 44, 8647-8649
55. Shou, W. G.; Li, J.; Guo, T.; Lin, Z.; Jia, G. Ru-Catalyzed Intramolecular Amination Reactions of Aryl- and Vinylazides. Organometallics 2009, 28, 6847-6854
56. Nugent, W. A.; Mayer, J. M. Metal-Ligand Multiple Bonds; Wiley: New York, 1988.
57. Wu, H.; Hall, M. B. A New Mechanism for the Conversion of Transition Metal Azides to Imido Complexes J. Am. Chem. Soc. 2008, 130, 16452-16453 and references therein
58. He, G.; Zhu, J.; Hung, W. Y.; Wen, T. B.; Sung, H. H.-Y.; Williams, I. D.; Lin, Z.; Jia, G. A Metallanaphthalyne Complex from Zinc Reduction of a Vinylcarbyne Complex Angew. Chem., Int. Ed. 2007, 46, 9065-9068