Highly unsaturated binuclear butadiene iron carbonyls: Quintet spin states, perpendicular structures, agostic hydrogen atoms, and iron-iron multiple bonds

International Journal of Molecular Sciences

Volumn 12, Issue 4, 2011, Pages 2216-2231

  Zeng, Yu ^a   Wang, Shijian ^a   Feng, Hao ^a   Xie, Yaoming ^b   Bruce King, R ^b  

^a XIHUA UNIVERSITY   (China)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

Agostic hydrogen atom; Iron carbonyls; Iron iron bonding; Metal olefin complexes

Indexed keywords

1,3 BUTADIENE; CARBONYL IRON; HYDROGEN; 1,3 BUTADIENE DERIVATIVE; 1,3-BUTADIENE; ALKENE; COORDINATION COMPOUND; IRON; IRON DERIVATIVE;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BINDING; CHEMICAL BOND; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; CHEMISTRY; CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

ALKENES; BUTADIENES; COORDINATION COMPLEXES; HYDROGEN; IRON; IRON COMPOUNDS; MOLECULAR CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

EID: 79953856401     PISSN: None     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms12042216     Document Type: Article

References (31)

1. Reihlen, O.; Gruhl, A.; Hessling, G.; Pfrengle, O. Über Carbonyle und Nitrosyle. IV. Liebigs Ann. Chem. 1930, 482, 161-182.
2. Mills, O.S.; Robinson, G. Studies of some Carbon Compounds of the Transition Metals. IV. The Structure of Butadiene Irontricarbonyl. Acta Cryst. 1963, 16, 758-761.
3. Murdoch, H.D.; Weiss, E. Butadien-Eisencarbonyl-Verbindunġen. Helvetica Chimica 1962, 45, 1156-1161.
4. Zeng, Y.; Wang, S.J.; Feng, H.; Xie, Y.; King, R.B.; Schaefer, H.F. Open Chains versus Closed Rings: Comparison of Binuclear Butadiene Iron Carbonyls with their Cyclobutadiene Analogues. New J. Chem. 2011, doi:10.1039/c0nj00884b.
5. 6 (M = Cr, Mo, W). A Theoretical Study. J. Am. Chem. Soc. 1994, 116, 1514-1520.
6. Delley, B.; Wrinn, M.; Lüthi, H.P. Binding Energies, Molecular Structures, and Vibrational Frequencies of Transition Metal Carbonyls Using Density Functional Theory with Gradient Corrections. J. Chem. Phys. 1994, 100, 5785-5791.
7. 6 (M = Cr, Mo, W) by a Quasirelativistic Density Functional Method. J. Am. Chem. Soc. 1995, 117, 486-494.
8. 6 [M = Cr, Mo, W], M(CO)5 [M = Fe, Ru, Os], and M(CO)4 [M = Ni, Pd, Pt]. J. Chem. Phys. 1995, 102, 8474-8484.
9. 8: Theoretical Support for an Unprecedented Asymmetric Unbridged Isomer. J. Am. Chem. Soc. 1998, 120, 1926-1927.
10. Niu, S.; Hall, M.B. Theoretical Studies on Reactions of Transition-Metal Complexes. Chem. Rev. 2000, 100, 353-406.
11. Macchi, P.; Sironi, A. Chemical Bonding in Transition Metal Carbonyl Clusters: Complementary Analysis of Theoretical and Experimental Electron Densities. Coord. Chem. Rev. 2003, 238-239, 383-412.
12. 2 and CO. Phys. Chem. Chem. Phys 2006, 8, 93-100.
13. Bühl, M.; Kabrede, H. Geometries of Transition-Metal Complexes from Density-Functional Theory. J. Chem. Theory Comput. 2006, 2, 1282-1290.
14. Lundberg, M.; Siegbahn, P.E.M.; Morokuma, K. The Mechanism for Isopenicillin N Synthase from Density-Functional Modeling Highlights the Similarities with Other Enzymes in the 2-His-1-carboxylate Family. Biochem. 2008, 47, 1031-1042.
15. 0 Alkyl Alkene Complexes of the Type [Cp2ZrMe(alkene)]+: Elusive Intermediates during Ziegler-Natta Polymerizations of Alkenes. Angew. Chem. Int. Ed. 2009, 48, 3342-3345.
16. Harvey, J.N.; Jover, J.; Lloyd-Jones, G.C.; Moseley, J.D.; Murray, P.; Renny, J.S. The Newman-Kwart Rearrangement of O-Aryl Thiocarbamates: Substantial Reduction in Reaction Temperatures through Palladium Catalysis. Angew. Chem. Int. Ed. 2009, 48, 7612-7615.
17. Sieffert, N.; Bühl, M. Hydrogen Generation from Alcohols Catalyzed by Ruthenium-Triphenylphosphine Complexes: Multiple Reaction Pathways. J. Am. Chem. Soc. 2010, 132, 8056-8070.
18. Hull, J.F.; Balcells, D.; Sauer, E.L.O.; Raynaud, C.; Brudvig, G.W.; Crabtree, R.H.; Eisenstein, O. Manganese Catalysts for C-H Activation: An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways. J. Am. Chem. Soc. 2010, 132, 7605-7616.
19. 3). J. Am. Chem. Soc. 2010, 132, 8645-8656.
20. Feng, X.; Gu, J.; Xie, Y.; King, R.B.; Schaefer, H.F. Homoleptic Carbonyls of the Second-Row Transition Metals: Evaluation of Hartree-Fock and Density Functional Theory Methods. J. Chem. Theor. Comput. 2007, 3, 1580-1587.
21. Zhao, S.; Li, Z.; Wang, W.; Liu, Z.P.; Fan, K.; Xie, Y.; Schaefer, H.F. Is the Uniform Electron Gas Limit Important for Small Ag Clusters? Assessment of Different Density Functionals for Agn (n ≤ 4). J. Chem. Phys. 2006, 124, 184102-184111.
22. Becke, A.D. Density-Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys. 1993, 98, 5648-5652.
23. Lee, C.; Yang, W.; Parr, R.G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Phys. Rev. B 1988, 37, 785-789.
24. Zhao, Y.; Truhlar, D.G. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals. Theor. Chem. Acc. 2008, 120, 215-241.
25. Reiher, M.; Salomon, O.; Hess, B.A. Reparameterization of Hybrid Functionals Based on Energy Differences of States of Different Multiplicity. Theor. Chem. Acc. 2001, 107, 48-55.
26. Dunning, T.H. Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms. J. Chem. Phys. 1970, 53, 2823-2833.
27. Huzinaga, S. Gaussian-Type Functions for Polyatomic Systems. I. J. Chem. Phys. 1965, 42, 1293-1302.
28. Wachters, A.J.H. Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms. J. Chem. Phys. 1970, 52, 1033-1036.
29. 4. J. Chem. Phys. 1979, 71, 705-712.
30. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G.A.; et al. Gaussian09 Program; Gaussian, Inc.: Wallingford, CT, USA, 2009.
31. Reed, A.E.; Curtiss, L.A.; Weinhold, F. Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint. Chem. Rev. 1988, 88, 899-926.