DFT studies for activation of C-H bond in methane by gas-phase Rhn+ (n=1-3)

Computational and Theoretical Chemistry

Volumn 1015, Issue , 2013, Pages 52-63

  Liu, Yan Yu ^a   Geng, Zhi Yuan ^a   Wang, Yong Cheng ^a   Liu, Jiang Long ^a   Hou, Xiu Fang ^b  

^a NORTHWEST NORMAL UNIVERSITY   (China)

^b XI'AN JIAOTONG UNIVERSITY   (China)

Author keywords

DFT; Minimum energy crossing points (MECPs); Reaction mechanism

Indexed keywords

EID: 84877674557     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2013.04.004     Document Type: Article

References (44)

1. Shilov A.E., Shul'pin G.B. Activation of C-H bonds by metal complexes. Chem. Rev. 1997, 97:2879-2932.
2. Hall C., Perutz R.N. Transition metal alkane complexes. Chem. Rev. 1996, 96:3125-3146.
3. Arndtsen B.A., Bergma R.G., Mobley T.A., Peterson T.H. Selective intermolecular carbon-hydrogen bond activation by synthetic metal complexes in homogeneous solution. Acc. Chem. Res. 1995, 28:154-162.
4. + ions. Int. J. Mass Spectrom. 2002, 217:169-177.
5. n complexes: evidence for intracluster cyclization reactions. J. Phys. Chem. A 2002, 106:10482-10487.
6. Musaev D.G., Morokuma K. Ab initio study of the molecular and electronic structure of CoCH2+ and of the reaction mechanism of CoCH2++H2. J. Phys. Chem. 1993, 97:11435-11444.
7. Musaev D.G., Morokuma K. Ab initio molecular orbital study of the molecular and electronic structure of FeCH2+ and of the reaction mechanism of FeCH2++H2. J. Chem. Phys. 1994, 101:10697-10707.
8. + activate C-C and C-H bond in ethane? A theoretical investigation using density functional theory. J. Phys. Chem. 1996, 100:6236-6242.
9. Chiodo S., Kondakova O., Michelini M.C., Russo N., Sicilia E. Theoretical study of two-state reactivity of transition metal cations: the difficult case of iron ion interacting with water, ammonia, and methane. J. Phys. Chem. A 2004, 108:1069-1081.
10. Chiodo S., Rivalta I., Michelini M.C., Russo N., Sicilia E. Activation of methane by the iron dimer cation: a theoretical study. J. Phys. Chem. A 2006, 110:12501-12511.
11. + (M = Ti, V, Cr). J. Am. Chem. Soc. 2002, 124:1471-1480.
12. Musaev D.G., Koga N., Morokuma'y K. Ab initio molecular orbital study of the electronic and geometric structure of RhCH2+ and the reaction mechanism: Rh2CH2++H2→Rh++CH4. J. Phys. Chem. 1993, 97:4064-4075.
13. +. J. Phys. Chem. 1995, 99:10775-10779.
14. + atom: a theoretical study. J. Phys. Chem. A 1998, 102:7303-7307.
15. Wang G.Y., Chen M.H., Zhou M.F. Activation of methane by Rh(0): Evidence for direct insertion of rhodium into the C-H bond at cryogenic temperatures. Chem. Phys. Lett. 2005, 412:46-49.
16. Blomberg M.R.A., Siegbahn P.E.M., Svensson M. Reaction of Second-Row Transition Metal Cations with Methane. J. Phys. Chem. 1994, 98:2062-2071.
17. Liu S.L., Geng Z.Y., Wang Y.C., Yan Y.F. DFT studies for dehydrogenation of methane by gas-phase Ru+. Comput. Theor. Chem. 2011, 977:44-49.
18. Roithova J., Schroder D. Selective activation of alkanes by gas-phase metal ions. Chem. Rev. 2010, 110:1170-1211.
19. +: a density functional study. Organometallics 2003, 22:3820-3830.
20. Perry J.K., Ohanessian G., Goddard W.A. Mechanism and energetics for dehydrogenation of methane by gaseous iridium ions. Organometallics 1994, 13:1870-1877.
21. +. Int. J. Mass Spectrom. 2006, 255(256):279-300.
22. +: combined guide ion beam and DFT study. J. Am. Chem. Soc. 2001, 123:5563-5575.
23. +-catalyzed oxidation of methane: theory and experiment. J. Phys. Chem. A 1997, 101:1567-1579.
24. +-mediated activation of methane: theory and experiment. Chem. Phys. Lett. 1995, 239:75-83.
25. 4 tetramer. Chem. Phys. Lett. 2000, 320:53-58.
26. Koszinowski K., Schröder D., Schwarz H. Reactivity of small cationic platinum clusters. J. Phys. Chem. A 2003, 107:4999-5006.
27. Liyanage R., Zhang X.-G., Armentrout P.B. J. Chem. Phys. 2001, 115:9747.
28. 4 cluster: a density functional theory study. Chem. Phys. Lett. 2012, 550:41-46.
29. Albert G., Berg C., Beyer M., Achatz U., Joos S., Niedner-Schatteburg G., Bondybey V.E. Methane activation by rhodium cluster argon complexes. Chem. Phys. Lett. 1997, 268:235-241.
30. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
31. Becke A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38:3098-3100.
32. Lee C., Yang W.T., 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.
33. Hay P.J., Wadt W.R. Ab initio effective core potentials for molecular calculations. Potentials for K and Au including the outermost core orbitals. J. Chem. Phys. 1985, 82:299-310.
34. Gonzalez C., Schlegel H.B. An improved algorithm for reaction path following. J. Chem. Phys. 1989, 90:2154-2161.
35. Reed A.E., Weinstock R.B., Weinhold F. Natural population analysis. J. Chem. Phys. 1985, 83:735-746.
36. Carpenter J.E., Weinhold F. Analysis of the geometry of the hydroxymethyl radical by the ''different hybrids for different spins'' natural bond orbital procedure. J. Mol. Struct. (Theochem) 1988, 169:41-62.
37. John A., Martin H.G. Quadratic configuration interaction: a general technique for determining electron correlation energies. J. Chem. Phys. 1987, 87:5968-5975.
38. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., Gaussian 03, Revision B. 01. Gaussian Inc., Pittsburgh, PA, 2003.
39. Yoshizawa K., Shiota Y., Yamabe T. Intrinsic reaction coordinate analysis of the conversion of methane to methanol by an iron-oxo species: a study of crossing seams of potential energy surfaces. J. Chem. Phys. 1999, 111:538-547.
40. Harvey J.N., Aschi M., Schwarz H., Koch W. The singlet and triplet states of phenyl cation: a hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces. Theor. Chem. Acc. 1998, 99:95-99.
41. 0 value of methylene using the ab initio MRD CI method for a large AO basis. Chem. Phys. Lett. 1978, 55:206-212.
42. Fang R., Ke Z., Shen Y., Zhao C., Phillips D.L. Concurrent Cyclopropanation by Carbenes and Carbanions? A Density Functional Theory Study on the Reaction Pathways. J. Org. Chem. 2007, 72:5139-5145.
43. Shaik S., Danovich D., Fiedler A., Schroder D., Schwarz H. Two-state reactivity in organometallic gas-phase ion chemistry. Helv. Chim. Acta 1995, 78:1393-1407.
44. Schroder D., Shaik S., Schwarz H. Two-state reactivity as a new concept in organometallic chemistry. Acc. Chem. Res. 2000, 33:139-145.