A single transition state serves two mechanisms. the branching ratio for CH 2O ̇- + CH 3Cl on improved potential energy surfaces

Journal of Physical Chemistry A

Volumn 110, Issue 8, 2006, Pages 2801-2806

  Li, Jie ^a   Shaik, Sason ^b   Schlegel, H Bernhard ^a  

^a WAYNE STATE UNIVERSITY   (United States)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY RELEASE; FOCK POTENTIAL ENERGY SURFACE; FORMALDEHYDE RADICAL ANION; TRANSITION STATE;

BAND STRUCTURE; ELECTRON TRANSITIONS; FORMALDEHYDE; POSITIVE IONS; POTENTIAL ENERGY; SURFACES;

ORGANIC COMPOUNDS;

EID: 33644879758     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0563336     Document Type: Article

References (51)

1. Ingold, C. Structure and mechanism in organic chemistry, 2nd ed.; Cornell University Press: Ithaca, NY, 1969; pp ix, 1266.
2. Lowry, T. H.; Richardson, K. S. Mechanism and theory in organic chemistry, 3rd ed.; Harper & Row: New York, 1987; pp xii, 1090.
3. Bakken, V.; Danovich, D.; Shaik, S.; Schlegel, H. B. J. Am. Chem. Soc. 2001, 123, 130-134.
4. Bertran, J.; Gallardo, I.; Moreno, M.; Saveant, J. M. J. Am. Chem. Soc. 1996, 118, 5737-5744.
5. Kimura, N.; Takamuku, S. Bull. Chem. Soc. Jpn. 1991, 64, 2433-2437.
6. Kimura, N.; Takamuku, S. J. Am. Chem. Soc. 1994, 116, 4087-4088.
7. Sastry, G. N.; Danovich, D.; Shaik, S. Angew. Chem., Int. Ed. Engl. 1996, 35, 1098-1100.
8. Sastry, G. N.; Shaik, S. J. Am. Chem. Soc. 1995, 117, 3290-3291.
9. Sastry, G. N.; Shaik, S. J. Phys. Chem. 1996, 100, 12241-12252.
10. Sastry, G. N.; Shaik, S. J. Am. Chem. Soc. 1998, 120, 2131-2145.
11. Shaik, S.; Danovich, D.; Sastry, G. N.; Ayala, P. Y.; Schlegel, H. B. J. Am. Chem. Soc. 1997, 119, 9237-9245.
12. Yamataka, H.; Aida, M.; Dupuis, M. Chem. Phys. Lett. 1999, 300, 583-587.
13. Yamataka, H.; Aida, M.; Dupuis, M. Chem. Phys. Lett. 2002, 353, 310-316.
14. Yamataka, H.; Aida, M.; Dupuis, M. J. Phys. Org. Chem. 2003, 16, 475-483.
15. Li, J.; Li, X. S.; Shaik, S.; Schlegel, H. B. J. Phys. Chem. A 2004, 105, 8526-8532.
16. Garst, J. F. Acc. Chem. Res. 1971, 4, 400-406.
17. Garst, J. F.; Smith, C. D. J. Am. Chem. Soc. 1976, 98, 1520-1526.
18. Screttas, C. G.; Michascrettas, M. J. Phys. Chem. 1983, 87, 3844-3847.
19. Lund, H.; Daasbjerg, K.; Lund, T.; Pedersen, S. U. Acc. Chem. Res. 1995, 28, 313-319.
20. Lund, T.; Lund, H. Tetrahedron Lett 1986, 27, 95-98.
21. Lund, T.; Lund, H. Acta Chem. Scand. B 1988, 42, 269-279.
22. Eberson, L. New J. Chem. 1992, 16, 151-156.
23. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764-7776.
24. Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822-2827.
25. Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 2000, 112, 6532-6542.
26. 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.; Millam, J. M.; Iyengar, 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.; Kiene, 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.; 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; 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.; Andres, J. L.; Gonzalez, C.; Replogle, E. S.; Pople. J. A. Gaussian 03, Development Version, revision D.02.
27. Bolton, K.; Hase, W. L.; Schlegel, H. B.; Song, K. Chem. Phys. Lett. 1998, 288, 621-627.
28. Millam, J. M.; Bakken, V.; Chen, W.; Hase, W. L.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 3800-3805.
29. Bakken, V.; Millam, J. M.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 8773-8777.
30. Hase, W. L. Classical Trajectory Simulations: Initial Conditions. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., ClarkAP, T., Gasteiger, J., Kollman, P. A., Scheafer, H. F., III, Schreiner, P. R.; Wiley: Chichester, U.K., 1998; pp 402-407.
31. Peslherbe, G. H.; Wang, H. B.; Hase, W. L. Adv. Chem. Phys. 1999, 105, 171-201.
32. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
33. Becke, A. D. J. Chem. Phys. 1996, 104, 1040-1046.
34. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533-16539.
35. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687.
36. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1993, 48, 4978-4978.
37. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
38. Lee, C.; Yang, W.; Parr, R. D. Phys. Rev. B 1988, 37, 785-789.
39. Miehlich, B.; Savin, A.; Stell, H.; Preuss, H., Chem. Phys. Lett. 1989, 157, 200-206.
40. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675.
41. Boese, A. D.; Martin, J. M. L. J. Chem. Phys. 2004, 121, 3405-3416.
42. Durant, J. L. Chem. Phys. Lett. 1996, 256, 595-602.
43. Baker, J.; Andzelm, J.; Muir, M.; Taylor, P. R. Chem. Phys. Lett. 1995, 237, 53-60.
44. Glukhovtsev, M. N.; Bach, R. D.; Pross, A.; Radom, L. Chem. Phys. Lett. 1996, 260, 558-564.
45. Deng, L. Q.; Branchadell, V.; Ziegler, T. J. Am. Chem. Soc. 1994, 116, 10645-10656.
46. Allendorf, M. D.; Melius, C. F. J. Phys. Chem. A 2005, 109, 4939-4949.
47. Anantharaman, B.; Melius, C. F. J. Phys. Chem. A 2005, 109, 1734-1747.
48. Ho, P.; Coltrin, M. E.; Binkley, J. S.; Melius, C. F. J. Phys. Chem. 1985, 89, 4647-4654.
49. Ho, P.; Melius, C. F. J. Phys. Chem. 1990, 94, 5120-5127.
50. Melius, C. F.; Allendorf, M. D. J. Phys. Chem. A 2000, 104, 2168-2177.
51. Shaik, S.; Shurki, A. Angew. Chem., Int. Ed. Engl. 1999, 35, 586-625.