Activation of C-H and C-C bonds of ethane by gas-phase Pt atom: Potential energy surface and reaction mechanism

Computational and Theoretical Chemistry

Volumn 994, Issue , 2012, Pages 112-120

  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); Ethane; Pt atom

Indexed keywords

EID: 84864319808     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.06.021     Document Type: Article

References (54)

1. Labinger J.A., Bercaw J.E. Understanding and exploiting C-H bond activation. Nature 2002, 417:507-514.
2. Enger B.C., Lødeng R., Holmen A. A review of catalytic partial oxidation of methane to synthesis gas with emphasis on reaction mechanisms over transition metal catalysts. Appl. Catal. A: Gen. 2008, 346:1-27.
3. Roithová J., Schröder D. Selective activation of alkanes by gas-phase metal ions. Chem. Rev. 2010, 110:1170-1211.
4. 2. J. Phys. Chem. 1987, 91:5145-5148.
5. 4 at 0.2eV. J. Chem. Phys. 1990, 92:3498-3518.
6. + mediated C-C and C-H bond activations in ethane from a theoretical viewpoint. Angew. Chem. Int. Ed. Engl. 1995, 34:2282-2285.
7. +-mediated C-C and C-H bond activations in ethane. J. Am. Chem. Soc. 1996, 118:9932-9940.
8. + activate C-C and C-H bonds in ethane? A theoretical investigation using density functional theory. J. Phys. Chem. 1996, 100:6236-6242.
9. + and the thermochemistry of Nb-ligand complexes. Int. J. Mass. Spectrom. 2000, 195(196):149-170.
10. 2n+2 (n=1-3): structure, mechanism, and potential-energy surface. Chem. Eur. J. 2003, 9:484-501.
11. + with ethane. J. Mol. Struct. (Theochem) 2003, 635:239-245.
12. +: thermochemistry of mo-ligand complexes. Organometallics 2007, 26:5473-5485.
13. 8 by gas-phase Mo+: potential energy surfaces and reaction mechanisms. Organometallics 2007, 26:5486-5500.
14. + and the thermochemistry of Rh-ligand complexes. J. Am. Chem. Soc. 1995, 117:9291-9304.
15. 6. J. Phys. Chem. 1995, 99:11424-11431.
16. Michelini M.C., Rivalta I., Sicilia E. Theoretical study of the gas-phase ethane C-H and C-C bonds activation by bare niobium cation. Theor. Chem. Account 2008, 120:395-403.
17. Gibson J.K., Haire R.G., Marcalo J., Santos M., de Matos A.P., Mrozik M.K., Pitzer R.M., Bursten B.E. Gas-phase reactions of hydrocarbons with An+ and AnO+ (An, Th, Pa, U, Np, Pu, Am, Cm): the active role of 5f electrons in organoprotactinium chemistry. Organometallics 2007, 26:3947-3956.
18. +: potential energy surfaces, spin-orbit coupling, spin-inversion probabilities, and reaction mechanisms. Organometallics 2009, 28:6160-6170.
19. 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.
20. +: a density functional study. Chem. Phys. Lett. 2011, 501:554-561.
21. 8: experimental and theoretical study of elementary organoactinide chemistry. J. Am. Chem. Soc. 2011, 133:1955-1970.
22. + clusters studied by density functional theory. ChemCatChem 2010, 2:819-826.
23. +. cation. Chem. Eur. J. 2010, 16:4110-4119.
24. 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.
25. 2 complexes. J. Phys. Chem. A 2008, 112:1519-1525.
26. 6 reaction. J. Phys. Chem. A 2000, 104:1107-1116.
27. Trevor D.J., Cox D.M., Kaldor A. methane activation on unsupported platinum clusters. J. Am. Chem. Soc. 1990, 112:3742-3749.
28. 2. J. Chem. Phys. 1998, 108:8418-8428.
29. 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.
30. 4: a density functional theory study. J. Phys. Chem. B 2007, 111:1657-1663.
31. 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.
32. N2 mechanistic spectrum and N other concepts. J. Comput. Chem. 1999, 20:114-128.
33. van Zeist W.J., Bickelhaupt F.M. The activation strain model of chemical reactivity. Org. Biomol. Chem. 2010, 8:3118-3127.
34. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
35. Becke A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38:3098-3100.
36. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 1992, 46:6671-6687.
37. 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.
38. 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.
39. 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.
40. 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.
41. Bauemschmitt R., Ahlrichs R.J. Stability analysis for solutions of the closed shell Kohn-Sham equation. Chem. Phys. 1996, 104:9047-9052.
42. Gonzalez C., Schlegel H.B. An improved algorithm for reaction path following. J. Chem. Phys. 1989, 90:2154-2161.
43. Gonzalez C., Schlegel H.B. Reaction path following in mass-weighted internal coordinates. J. Phys. Chem. 1990, 94:5523-5527.
44. Reed A.E., Weinstock R.B., Weinhold F. Natural population analysis. J. Chem. Phys. 1985, 83:735-746.
45. Reed A.E., Curtiss L.A., Weinhold F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. 1988, 88:899-926.
46. Pope J.A., HeadGordon M., Raghavachari K. Quadratic configuration interaction. A general technique for determining electron correlation energies. J. Chem. Phys. 1987, 87:5968-5975.
47. Sebetci A. A density functional study of bare and hydrogenated platinum clusters. Chem. Phys. 2006, 331:9-18.
48. Dedieu A. Theoretical studies in palladium and platinum molecular chemistry. Chem. Rev. 2000, 100:543-600.
49. 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.
50. +: a theoretical study. J. Phys. Chem. A 2009, 113:14699-14705.
51. Eyring H. The activated complex in chemical reactions. J. Chem. Phys. 1935, 3:107-115.
52. Wigner E. Calculation of the rate of elementary association reactions. J. Chem. Phys. 1937, 5:720-725.
53. -. Understanding anion assistance in C-X bind activation. J. Chem. Theory Comput. 2005, 1:286-298.
54. +. J. Am. Chem. Soc. 2000, 122:12317-12326.