Activation of propane C-H and C-C bonds by gas-phase Pt atom: A theoretical study

International Journal of Molecular Sciences

Volumn 13, Issue 7, 2012, Pages 9278-9297

  Li, Fang Ming ^a   Yang, Hua Qing ^a   Ju, Ting Yong ^a   Li, Xiang Yuan ^a   Hu, Chang Wei ^b  

^a SICHUAN UNIVERSITY   (China)

^b Sichuan University   (China)

Author keywords

BPW91; C C bond; C H bond; CCSD(T); Propane; Pt atom

Indexed keywords

CARBON; HYDROGEN; PLATINUM; PROPANE;

ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; DEETHANIZATION; DEHYDROGENATION; DEMETHANATION; ENERGY; GAS; OXIDATION; THEORETICAL STUDY; CHEMICAL MODEL; CHEMISTRY;

MODELS, CHEMICAL; PROPANE;

EID: 84864352410     PISSN: 16616596     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms13079278     Document Type: Article

References (52)

1. Nawaz, Z.; Chu, Y.; Yang, W.; Tang, X.P.; Wang, Y.; Wei, F. Study of propane dehydrogenation to propylene in an intergrated fluidized bed reactor using Pt-Sn/Al-SAPO-34 novel catalyst. Ind. Eng. Chem. Res. 2010, 49, 4614-4619.
2. Benco, L.; Bucko, T.; Hafner, J. Dehydrogenation of propane over Zn-MOR static and dynamic reaction energy diagram. J. Catal. 2011, 277, 104-116.
3. Balcells, D.; Colt, E.; Eisenstein, O. CH bond activation in transition metal species from a computational perspective. Chem. Rev. 2010, 110, 749-823.
4. Labinger, J.A.; Bercaw, J.E. Understanding and exploiting C-H bond activation. Nature 2002, 417, 507-514.
5. Roithová, J.; Schröder, D. Selective activation of alkanes by gas-phase metal ions. Chem. Rev. 2010, 110, 1170-1211.
6. Zhang, D.J.; Liu, C.; Bi, S.W.; Yuan, S.L. A comprehensive theoretical study on the reactions of Sc+ with CnH2n+2 (n = 1-3): Structure, mechanism, and potential-energy surface. Chem. Eur. J. 2003, 9, 484-501.
7. Jerzy, M.; Mark, S.G. A theoretical study of the reaction of Ti+ with propane. Theor. Chem. Acc. 2008, 120, 243-261.
8. Sanders, L.; Hanton, S.D.; Weisshaar, J.C. Total reaction cross sections of electronic state-specified transition metal cations: V+ + C2H6, C3H8, and C2H4 at 0.2 eV. J. Chem. Phys. 1990, 92, 3498-3518.
9. Yi, S.S.; Emily, L.; Reichert, M.C.; Holthausen, W.K.; James, C.W. Crossed-beam study of Co+ (3F4) + propane: Experiment and density functional theory. Chem. Eur. J. 2000, 6, 2232-2245.
10. Fedorov, D.G.; Gordon, M.S. A Theoretical study of the reaction paths for cobalt cation + propane. J. Phys. Chem. A 2000, 104, 2253-2260.
11. Yi, S.S.; Blomberg, M.R.A.; Siegbahn, P.E.M.; Weisshaar, J.C. Statistical modeling of gas-phase organometallic reactions based on density functional theory: Ni+ + C3H8. J. Phys. Chem. A 1998, 102, 395-411.
12. Schilling, J.B.; Beauchamp, J.L. What is wrong with gas-phase chromium? A comparison of the unreactive chromium(1+) cation with the alkane-activating molybdenum cation. Organometallics 1988, 7, 194-199.
13. Sievers, M.R.; Chen, Y.M.; Haynes, C.L.; Armentrout, P.B. Activation of CH4, C2H6, and C3H8 by gas-phase Nb+ and the thermochemistry of Nb-ligand complexes. Int. J. Mass Spectrom. 2000, 195/196, 149-170.
14. Armentrout, P.B. Activation of C2H6 and C3H8 by gas-phase Mo+: Thermochemistry of Mo-ligand complexes. Organometallics 2007, 26, 5473-5485.
15. Armentrout, P.B. Activation of C2H6 and C3H8 by gas-phase Mo+: Potential energy surfaces and reaction mechanisms. Organometallics 2007, 26, 5486-5500.
16. Chen, Y.M.; Armentrout, P.B. Activation of C2H6, C3H8, and c-C3H6 by gas-phase Rh+ and the thermochemistry of Rh-ligand complexes. J. Am. Chem. Soc. 1995, 117, 9291-9304.
17. Carroll, J.J.; Haug, K.L.; Weisshaar, J.C. Gas phase reactions of second-row transition metal atoms with small hydrocarbons: Experiment and theory. J. Phys. Chem. 1995, 99, 13955-13969.
18. Chen, Y.M.; Armentrout, P.B. Guided ion beam studies of the reactions of Ag+ with C2H6, C3H8, HC(CH3)3, and c-C3H6. J. Phys. Chem. 1995, 99, 11424-11431.
19. Gibson, J.K.; Haire, R.G.; Marcalo, J.; Santos, M.; Matos, A.P.D.; Mrozik, M.K.; Pitzer, R.M.; Bursten, B.E. Gas-phase reaction of hydrocarbons with An+ and AnO+ (An = Th, Pa, U, Np, Pu, Am, Cm): The active role of 5f electrons in organoprotactinum chemistry. Organometallics 2007, 26, 3947-3956.
20. Santo, E.D.; Santos, M.; Michelini, M.C.; Marcalo, J.; Russo, N.; Gibson, J.K. Gas-phase reactions of the bare Th2+and U2+ ions with small alkanes, CH4, C2H6, and C3H8: Experimental and theoretical study of elementary organoactinide chemistry. J. Am. Chem. Soc. 2011, 133, 1955-1970.
21. Schröder, D.; Roithová, J.; Alikhani, E.; Kwapien, K.; Sauer, J. Preferential activation of primary C-H Bonds in the reactions of small alkanes with the diatomic MgO+ cation. Chem. Eur. J. 2010, 16, 4110-4119.
22. Kwapien, K.; Sierka, M.; Döbler, J.; Sauer, J. Reactions of H2, CH4, C2H6, and C3H8 with [(MgO)n]+ clusters studied by density functional theory. Chem. Cat. Chem. 2010, 2, 819-826.
23. Trevor, D.J.; Cox, D.M.; Kaldor, A. Methane activation on unsupported platinum clusters. J. Am. Chem. Soc. 1990, 112, 3742-3749.
24. Cui, Q.; Musaev, D.G.; Morokuma, K. Molecular orbital study of H2 and CH4 activation on small metal clusters. I. Pt, Pd, Pt2, and Pd2. J. Chem. Phys. 1998, 108, 8418-8428.
25. Carroll, J.J.; Weisshaar, J.C. Experimental and theoretical study of the gas phase reactions between small linear alkanes and the platinum and iridium atoms. J. Phys. Chem. 1995, 99, 14388-14396.
26. Xiao, L.; Wang, L.C. Methane activation on Pt and Pt4: A density functional theory study. J. Phys. Chem. B 2007, 111, 1657-1663.
27. Cho, H.-G.; Andrews, L. Infrared spectra of platinum insertion and methylidene complexes prepared in oxidative C-H(X) reactions of laser-ablated Pt atoms with methane, ethane, and halomethanes. Organometallics 2009, 28, 1358-1368.
28. Adlhart, C.; Uggerud, E. Mechanisms for the dehydrogenation of alkanes on platinum: Insights gained from the reactivity of gaseous cluster cations, Ptn+ n = 1-21. Chem. Eur. J. 2007, 13, 6883-6890.
29. Ye, P.; Ye, Q.; Zhang, G.B.; Cao, Z.X. Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study. Chem. Phys. Lett. 2011, 501, 554-561.
30. Bickelhaupt, F.M. Understanding Reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts. J. Comput. Chem. 1999, 20, 114-128.
31. Van Zeist, W.J.; Bickelhaupt, F.M. The activation strain model of chemical reactivity. Org. Biomol. Chem. 2010, 8, 3118-3127.
32. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Montgomery, J.A.; Vreven, T.; Kudin, K.N.; Burant, J.C. et al. Gaussian 03, Revision B.05; Gaussian Inc.: Pittsburgh, PA, USA, 2003.
33. Becke, A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38, 3098-3100.
34. Perdev, J.P.; Chevary, J.A.; Vosko, S.H.; Jackson, K.A.; Pederson, M.P.; Singh, D.J. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 1992, 46, 6671-6687.
35. Krishnan, R.; Binkley, J.S.; Seeger, R.; Pople, J.A. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J. Chem. Phys. 1980, 72, 650-654.
36. McLean, A.D.; Chandler, G.S. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z = 11-18. J. Chem. Phys. 1980, 72, 5639-5648.
37. Hay, P.J.; Wadt, W.R. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J. Chem. Phys. 1985, 82, 299-310.
38. Seeger, R.; Pople, J.A. Self-consistent molecular orbital methods. XVIII. Constraints and stability in Hartree-Fock theory. J. Chem. Phys. 1977, 66, 3045-3050.
39. Bauernschmitt, R.; Ahlrichs, R. Stability analysis for solutions of the closed shell Kohn-Sham equation. J. Chem. Phys. 1996, 104, 9047-9052.
40. Gonzalez, C.; Schlegel, H.B. An improved algorithm for reaction path following. J. Chem. Phys. 1989, 90, 2154-2161.
41. Gonzalez, C.; Schlegel, H.B. Reaction path following in mass-weighted internal coordinates. J. Phys. Chem. 1990, 94, 5523-5527.
42. Reed, A.E.; Wenistock, R.B.; Weinhold, F. Natural population analysis. J. Chem. Phys. 1985, 83, 735-746.
43. Reed, A.E.; Curtiss, L.A.; Weinhold, F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. 1988, 88, 899-926.
44. Pople, J.A.; Head-Gordon, M.; Raghavachari, K. Quadratic configuration interaction. A general technique for determining electron correlation energies. J. Chem. Phys. 1987, 87, 5968-5975.
45. Sebetci, A. A density functional study of bare and hydrogenated platinum clusters. Chem. Phys. 2006, 331, 9-18.
46. Boys, S.F.; Bernardi, F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 1970, 19, 553-566.
47. Halle, L.F.; Houriet, R.; Kappes, M.M.; Staley, R.H.; Beauchamp, J.L. Nickel ions effect a highly specific 1,4-dehydrogenation of hydrocarbons in the gas phase: Metallacycles are not involved. J. Am. Chem. Soc. 1982, 104, 6293-6297.
48. Holthausen, M.C.; Fiedler, A.; Schwarz, H.; Koch, W.; How does Fe+ activate C-C and C-H bonds in ethane? A theoretical investigation using density functional theory. J. Phys. Chem. 1996, 100, 6236-6242.
49. Lv, L.L.; Wang, Y.C.; Geng, Z.Y.; Si, Y.B.; Wang, Q.; Liu, H.W. Activation of C2H6 by gas-phase Ta+: Potential energy surfaces, spin-orbit coupling, spin-inversion probabilities, and reaction mechanisms. Organometallics 2009, 28, 6160-6170.
50. Eyring, H. The activated complex in chemical reactions. J. Chem. Phys. 1935, 3, 107-115.
51. Wigner, E. Calculation of the rate of elementary association reactions. J. Chem. Phys. 1937, 5, 720-725.
52. Diefenbach, A.; de Jong, G.T.; Bickelhaupt, F.M. Activation of H-H, C-H, C-C, and C-Cl bonds by Pd and PdCl-. Understanding anion assistance in C-X bond activation. J. Chem. Theory Comput. 2005, 1, 286-298.