Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues

Journal of Physical Chemistry A

Volumn 110, Issue 28, 2006, Pages 8933-8941

  Ohno, Koichi ^a   Maeda, Satoshi ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM COMPOUNDS; CHEMICAL REACTIONS; FORMALDEHYDE; LITHIUM COMPOUNDS; POTENTIAL ENERGY; SUBSTITUTION REACTIONS; TOPOLOGY; TRANSITION METALS;

CO DOUBLE BOND; FORMIC ACID; GLOBAL REACTION; TRANSITION STRUCTURES;

REACTION KINETICS;

EID: 33746885469     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061149l     Document Type: Article

References (68)

1. Mezey, P. G. Potential energy hypersurfaces; Elsevier: Amsterdam, New York, 1987.
2. Jensen, F. Introduction to Computational Chemistry; Wiley: Chichester, UK, 1998.
3. Schlegel, H. B. J. Comput. Chem. 2003, 24, 1514.
4. Fukui, K. Acc. Chem. Res. 1981, 14, 363.
5. Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52.
6. Császár, P.; Pulay, P. J. Mol. Struct. 1984, 114, 31.
7. Pancíř, J. Collect. Czech. Chem. Commun. 1975, 40, 1112.
8. Cerjan, C. J.; Miller, W. H. J. Chem. Phys. 1981, 75, 2800.
9. Simons, J.; Jørgensen, P.; Taylor, H.; Ozment, J. J. Phys. Chem. 1983, 87, 2745.
10. Baker, J. J. Comput. Chem. 1986, 7, 385.
11. Wales, D. J. J. Chem. Phys. 1994, 101, 3750.
12. Munro, L. J.; Wales, D. J. Phys. Rev. B 1999, 59, 3969.
13. Goto, H. Chem. Phys. Lett. 1998, 292, 254.
14. Tsai, C. J.; Jordan, K. D. J. Phys. Chem. 1993, 97, 11227.
15. Basilevsky, M. V.; Shamov, A. G. Chem. Phys. 1981, 60, 347.
16. Basilevsky, M. V. Chem. Phys. 1982, 67, 337.
17. Rowe, D. J.; Ryman, A. J. Math. Phys. 1982, 23, 732.
18. Hoffman, D. K.; Nord, R. S.; Ruedenberg, K. Theor. Chim. Acta 1986, 69, 265.
19. Jørgensen, P.; Jensen, H. J. A.; Helgaker, T. Theor. Chim. Acta 1988, 73, 55.
20. Quapp, W. Theor. Chim. Acta 1989, 75, 447.
21. Schlegel, H. B. Theor. Chim. Acta 1992, 83, 15.
22. Sun, J.-Q.; Ruedenberg, K. J. Chem. Phys. 1993, 98, 9707.
23. Bondensgård, K.; Jensen, F. J. Chem. Phys. 1996, 104, 8025.
24. Quapp, W.; Hirsch, M.; Imig, O.; Heidrich, D. J. Comput. Chem. 1998, 19, 1087.
25. Quapp, W.; Hirsch, M.; Heidrich, D. Theor. Chem. Acc. 1998, 100, 285.
26. Bofill, J. M.; Anglada, J. M. Theor. Chem. Acc. 2001, 105, 463.
27. Crehuet, R.; Bofill, J. M.; Anglada, J. M. Theor. Chem. Acc. 2002, 107, 130.
28. Hirsch, M.; Quapp, W. J. Comput. Chem. 2002, 23, 887.
29. Dallos, M.; Lischka, H.; Monte, E. V. D.; Hirsch, M.; Quapp, W. J. Comput. Chem. 2002, 23, 576.
30. Hirsch, M.; Quapp, W. J. Mol. Struct. (THEOCHEM) 2004, 689, 1.
31. Ohno, K.; Maeda, S. Chem. Phys. Lett. 2004, 384, 277.
32. Maeda, S.; Ohno, K. J. Phys. Chem. A 2005, 109, 5742.
33. Hu, S.-W.; Lu, S.-M.; Wang, X.-Y. J. Phys. Chem. A 2004, 108, 8485.
34. Goddard, J. D.; Yamaguchi, Y.; Schaefer, H. F., III J. Chem. Phys. 1992, 96, 1158.
35. Aplincourt, P.; Henon, E.; Bohr, F.; Ruiz-López, M. F. Chem. Phys. 2002, 285, 221.
36. Bell, R. P. Proc. R. Soc. London, Ser. A 1936, 154, 414.
37. Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1936, 32, 1333.
38. Hammond, G. S. J. Am. Chem. Soc. 1955, 77, 334.
39. Woodward, R. B.; Hoffmann, R. Angew. Chem., Int. Ed. Engl. 1969, 8, 781.
40. Fukui, K.; Yonezawa, T.; Shingu, H. J. Chem. Phys. 1952, 20, 722.
41. Fleming, I. Frontier Orbitals and Organic Chemical Reactions; Wiley: London, UK, 1976.
42. Marcus, R. A. J. Phys. Chem. 1968, 72, 891.
43. Maeda, S.; Ohno, K. Chem. Phys. Lett. 2003, 381, 111.
44. Maeda, S.; Ohno, K. Chem. Phys. Lett. 2005, 404, 95.
45. Page, M.; McIver, J. W., Jr. J. Chem. Phys. 1988, 88, 922.
46. Farkas, Ö.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 10806.
47. Broyden, C. G. J. Inst. Math. Appl. 1970, 6, 76.
48. Fletcher, R. Comput. J. (Switzerland) 1970, 13, 317.
49. Goldfarb, D. Math. Comput. 1970, 24, 23.
50. Shanno, D. F. Math. Comput. 1970, 24, 647.
51. Bofill, J. M. J. Comput. Chem. 1994, 15, 1.
52. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. GAUSSIAN 03, Revision C.02,; Gaussian, Inc.: Wallingford, CT, 2004.
53. Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823.
54. Blomberg, M. R. A.; Karlsson, C. A. M.; Siegbahn, P. E. M. J. Phys. Chem. 1993, 97, 9341.
55. Niu S.; Hall, M. B. Chem. Rev. 2000, 100, 353.
56. Wang, Y.-G.; Sun, C.-J.; Deng, C.-H. J. Mol. Struct. (THEOCHEM) 1998, 429, 207.
57. Wang, Y.-G.; Sun, C.-J.; Deng, C.-H. J. Phys. Chem. A 1998, 102, 5816.
58. Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1994, 229, 577.
59. Bera, J. K.; Samuelson, A. G.; Chandrasekhar, J. Organometallics 1998, 17, 4136.
60. Hermann, H. L.; Boche, G.; Schwerdtfeger, P. Chem. Ear. J. 2001, 7, 5333.
61. Trost, B. M. Science 1991, 254, 1471.
62. Trost, B. M. Angew. Chem., Int. Ed. Engl. 1995, 34, 259.
63. Collins, T. J. Science 2001, 297, 48.
64. Collins, T. J. Acc. Chem. Res. 2002, 35, 782.
65. Wang, Z.-X.; Manojkumar, T. K.; Wannere, C.; Schleyer, P. v. R. Org. Lett. 2001, 3, 1249.
66. Kaufmann, E.; Sieber, S.; Schleyer, P. v. R. J. Am. Chem. Soc. 1989, 111, 4005.
67. Maeda, S.; Ohno, K. Chem. Lett. 2004, 33, 1372.
68. Maeda, S.; Ohno, K. Chem. Phys. Lett. 2004, 398, 240.