Sketching a path through the hydrocarbon oxidation maze

Molecular Physics

Volumn 102, Issue 3 PART II, 2004, Pages 289-299

  Rappe A K ^a  

^a Veterinary Dentistry and Oral Surgery   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; BISMUTH COMPOUNDS; CATALYSIS; CATALYSTS; CHEMICAL BONDS; CRYSTAL STRUCTURE; DEUTERIUM; ELECTRONIC STRUCTURE; OLEFINS; OXIDATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; RESONANCE;

BONDING NETWORKS; CATALYTIC CHEMISTRY; HYDROCARBON OXIDATION MAZES; OXIDATION STATES;

HYDROCARBONS;

EID: 3042767583     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970410001655862     Document Type: Article

References (49)

1. SHELDON, R. A., and KOCHI, J. K., 1981, Metal-Catalyzed Oxidations of Organic Compounds (New York: Academic Press).
2. OYAMA, S. T., HIGHTOWER, J. W., 1993, Catalytic Selective Oxidation, ACS Symposium Series 523 (Washington, DC: American Chemical Society).
3. KENNARD, O., Cambridge Crystallographic Data Centre, University Chemical Laboratory, Lensfield Road, Cambridge, CBZ 1EW, UK. http://www.ccdc.cam.ac. uk/products/csd
4. RAPPÉ, A. K., CASEWIT, C. J., COLWELL. K. S., GODDARD III, W. A., and SKIFF, W. M., 1992, J. Am. chem. Soc., 114, 10024.
5. RAPPÉ, A. K., PIETSCH, M. A., WISER, D. C., HART, J. R., BORMANN-ROCHOTTE, L. M., and SKIFF, W. M., 1997 Molec. Eng., 7, 385.
6. JENSEN, F., 1992, J. Am. chem. Soc., 114, 1596.
7. WARSHEL, A., WEISS, R. M., 1980, J. Am. chem. Soc., 102, 6218.
8. HWANG, J.-K., KING, G., CREIGHTON, S., and WARSHEL, A., 1988, J. Am. chem. Soc., 110, 5297.
9. BECKE, A. D., 1993, J. chem. phys., 98, 5648.
10. BECKE, A. D., 1988, Phys. Rev. A, 38, 3098. PERDEW, J. P., CHEVARY, J. A., VOSKO, S. H., JACKSON, K. A., PEDERSON, M. R., and FIOLHAIS, C., 1992, Phys. Rev. B, 46, 6671.
11. BECKE, A. D., 1988, Phys. Rev. A, 38, 3098. PERDEW, J. P., CHEVARY, J. A., VOSKO, S. H., JACKSON, K. A., PEDERSON, M. R., and FIOLHAIS, C., 1992, Phys. Rev. B, 46, 6671.
12. HAY, P. J., and WADT, W. R., 1985, J. chem. Phys., 82, 270. HAY, P. J., and WADT, W. R., 1985, J. chem. Phys., 82, 299. FRISCH, M. J., TRUCKS, G. W., SCHLEGEL, H. B., SCUSERIA, G. E., ROBB, M. A., CHEESEMAN, J. R., ZAKRZEWSKI, V. G., MONTGOMERY, JR., J. A. STRATMANN, R. E., BURANT, J. C., DAPPRICH, S., MILLAM, J. M., DANIELS, A. D., KUDIN, K. N., STRAIN, M. C., FARKAS, O., TOMASI. J., BARONE, V., COSSI, M., CAMMI, R., MENNUCCI, B., POMELLI, C., ADAMO, C., CLIFFORD, S., OCHTERSKI, J., PETERSSON, G. A., AYALA, P. Y., CUI, Q., MOROKUMA, K., SALVADOR, P., DANNENBERG, J. J., MALICK, D. K., RABUCK, A. D., RAGHAVACHARI, K., FORESMAN, J. B., CIOSLOWSKI, J., ORTIZ, J. V., BABOUL, A. G., STEFANOV, B. B., LIU, G., LIASHENKO, A., PISKORZ, P., KOMAROMI, I., GOMPERTS, R., MARTIN, R. L., FOX, D. J., KEITH, T., AL-LAKAM, 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., HEAD-GORDON, M., REPLOGLE, E. S., and POPLE, J. A., Gaussian 98, Revision, A. 11 (Pittsburgh, PA: Gauissian, Inc.).
13. HAY, P. J., and WADT, W. R., 1985, J. chem. Phys., 82, 270. HAY, P. J., and WADT, W. R., 1985, J. chem. Phys., 82, 299. FRISCH, M. J., TRUCKS, G. W., SCHLEGEL, H. B., SCUSERIA, G. E., ROBB, M. A., CHEESEMAN, J. R., ZAKRZEWSKI, V. G., MONTGOMERY, JR., J. A. STRATMANN, R. E., BURANT, J. C., DAPPRICH, S., MILLAM, J. M., DANIELS, A. D., KUDIN, K. N., STRAIN, M. C., FARKAS, O., TOMASI. J., BARONE, V., COSSI, M., CAMMI, R., MENNUCCI, B., POMELLI, C., ADAMO, C., CLIFFORD, S., OCHTERSKI, J., PETERSSON, G. A., AYALA, P. Y., CUI, Q., MOROKUMA, K., SALVADOR, P., DANNENBERG, J. J., MALICK, D. K., RABUCK, A. D., RAGHAVACHARI, K., FORESMAN, J. B., CIOSLOWSKI, J., ORTIZ, J. V., BABOUL, A. G., STEFANOV, B. B., LIU, G., LIASHENKO, A., PISKORZ, P., KOMAROMI, I., GOMPERTS, R., MARTIN, R. L., FOX, D. J., KEITH, T., AL-LAKAM, 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., HEAD-GORDON, M., REPLOGLE, E. S., and POPLE, J. A., Gaussian 98, Revision, A. 11 (Pittsburgh, PA: Gauissian, Inc.).
14. HAY, P. J., and WADT, W. R., 1985, J. chem. Phys., 82, 270. HAY, P. J., and WADT, W. R., 1985, J. chem. Phys., 82, 299. FRISCH, M. J., TRUCKS, G. W., SCHLEGEL, H. B., SCUSERIA, G. E., ROBB, M. A., CHEESEMAN, J. R., ZAKRZEWSKI, V. G., MONTGOMERY, JR., J. A. STRATMANN, R. E., BURANT, J. C., DAPPRICH, S., MILLAM, J. M., DANIELS, A. D., KUDIN, K. N., STRAIN, M. C., FARKAS, O., TOMASI. J., BARONE, V., COSSI, M., CAMMI, R., MENNUCCI, B., POMELLI, C., ADAMO, C., CLIFFORD, S., OCHTERSKI, J., PETERSSON, G. A., AYALA, P. Y., CUI, Q., MOROKUMA, K., SALVADOR, P., DANNENBERG, J. J., MALICK, D. K., RABUCK, A. D., RAGHAVACHARI, K., FORESMAN, J. B., CIOSLOWSKI, J., ORTIZ, J. V., BABOUL, A. G., STEFANOV, B. B., LIU, G., LIASHENKO, A., PISKORZ, P., KOMAROMI, I., GOMPERTS, R., MARTIN, R. L., FOX, D. J., KEITH, T., AL-LAKAM, 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., HEAD-GORDON, M., REPLOGLE, E. S., and POPLE, J. A., Gaussian 98, Revision, A. 11 (Pittsburgh, PA: Gauissian, Inc.).
15. HEHRE, W. H., DITCHFIELD, R., and POPLE, J. A., 1972, J. chem. phys., 56, 2257; AMOS, R. D., BERNHARDSSON, A., BERNING, A., CELANI, P., COOPER, D. L., DEEGAN, M. J. O., DOBBYN, A. J., ECKERT, F., HAMPEL, C., HETZER, G., KORONA, T., LINDH, R., LLOYD, A. W., MCNICHOLAS, S. J., MANBY, F. R., MEYER, W., MURA, M. E., NICKLASS, A., PALMIERI, P., PITZER, R., RAUHUT, G., SCHÜTZ, M., SCHUMANN. U., STOLL, H., STONE, A. J., TARRONI, R., and THORSTEINSSON, T., 2002, MOLPRO, a package of ab initio programs, WERNER, H.-J., and KNOWLES, with version, 2002.1.
16. HEHRE, W. H., DITCHFIELD, R., and POPLE, J. A., 1972, J. chem. phys., 56, 2257; AMOS, R. D., BERNHARDSSON, A., BERNING, A., CELANI, P., COOPER, D. L., DEEGAN, M. J. O., DOBBYN, A. J., ECKERT, F., HAMPEL, C., HETZER, G., KORONA, T., LINDH, R., LLOYD, A. W., MCNICHOLAS, S. J., MANBY, F. R., MEYER, W., MURA, M. E., NICKLASS, A., PALMIERI, P., PITZER, R., RAUHUT, G., SCHÜTZ, M., SCHUMANN. U., STOLL, H., STONE, A. J., TARRONI, R., and THORSTEINSSON, T., 2002, MOLPRO, a package of ab initio programs, WERNER, H.-J., and KNOWLES, with version, 2002.1.
17. RUSSO, T. V., MARTIN, R. L., HAY, P. J., and RAPPÉ, A. K., 1995, J. chem. Phys., 102, 9315.
18. SCHAFER, A., HORN. H., and AHLRICHS, R., 1992, J. chem. Phys., 97, 2571.
19. DUNNING, JR., T. H., 1989, J. chem. Phys., 90, 1007. KENDALL, R. A., DUNNING, JR., T. H., HARRISON, R. J., 1992, J. chem. Phys., 96, 6796.
20. DUNNING, JR., T. H., 1989, J. chem. Phys., 90, 1007. KENDALL, R. A., DUNNING, JR., T. H., HARRISON, R. J., 1992, J. chem. Phys., 96, 6796.
21. CELANI, P., and WERNER, H.-J., 2000, J. chem. phys., 112, 5546.
22. SHARPLESS, K. B., TERANISHI, A. Y., and BÄCKVALL, J.-E., 1977, J. Am. chem. Soc., 99, 3120.
23. EBBINGHAUS, B. B., 1995, Combustion and flame, 101, 311.
24. TORRENT, M., DENG, L., DURAN, M., SOLA, M., and ZIEGLER, T., 1999, Can. J. Chem., 77, 1476.
25. ÉTARD, A., 1877, Compt. rend. acad. sci., 84, 127.
26. WIBERG, K. B., 1965, Oxidation in Organic Chemistry Part A, edited by K. B. Wiberg (New York: Academic Press), pp. 69-184.
27. ZIEGLER, T., and LI, J., 1996, Organomettalics, 14, 214.
28. COOK, G. K., and MAYER, J. M., 1994, J. Am. chem. Soc., 116, 1855. COOK, G. K., MAYER, J. M., 1995, J. Am. chem. Soc., 117, 7139.
29. COOK, G. K., and MAYER, J. M., 1994, J. Am. chem. Soc., 116, 1855. COOK, G. K., MAYER, J. M., 1995, J. Am. chem. Soc., 117, 7139.
30. WANG, K., MAYER, J. M., 1997, J. org. Chem., 62, 4248.
31. CREAK, G. A., DAINTON, F. S., and IVIN, K. J., 1962, Trans. Faraday Soc., 58, 326.
32. GRASSELLI, R. K., 1997, in Handbook of Heterogeneous Catalysis, Vol. 5, edited by G. Ertl, H. Knözinger, and J. Weitkamp (Weinheim: Wiley-VCH) Section 4.6.6, pp. 2302-2326.
33. JANG, Y. H., and GODDARD III, W. A., 2002, J. phys. Chem., 106, 5997.
34. RAPPE, A. K., and LI, S., 2003, J. Am. chem. Soc., 125, 11 188.
35. RAPPE, A. K., JAWORSKA, M., 2003, J. Am. chem. Soc., 125, 13 956.
36. PERDEW, J. P., BURKE, K., and ERNZERHOF, M., 1996, Phys. Rev. Lett., 77, 3865.
37. BOESE, A. D., DOLTSINIS, N. L., HANDY, N. C., and SPRIK, M., 2000, J. chem. Phys., 112, 1670.
38. VOSKO, S. H., WILK, L., and NUSAIR, M., 1980, Can. J. Phys., 58, 1200. SLATER, J. C., 1951, Phys. Rev., 81, 385.
39. VOSKO, S. H., WILK, L., and NUSAIR, M., 1980, Can. J. Phys., 58, 1200. SLATER, J. C., 1951, Phys. Rev., 81, 385.
40. LIMBERG, C., and KOPPE, R., 1999, Inorg. Chem., 38, 2106.
41. BURRINGTON, J. D., KARTISKE, C. T., and GRASSELLI, R. K., 1984, J. Catal., 87, 363.
42. GRZYBOWSKA, B., HABER, H., and JANAS, J., 1977, J. Catal., 49, 150.
43. SINGLETON, D. A., and HANG, C., 2000, J. org. Chem., 65, 7554.
44. VAN DEN ELZEN, A. F., and RIECK, G. D., 1973, Acta crystallogr., 29, 2433.
45. CHEN, H.-Y., and SLEIGHT, A. W., 1986, J. solid state chem., 63, 70.
46. VAN DEN ELZEN, A. F., and RIECK, G. D., 1973, Acta crystallogr., B, 29, 2436.
47. BUTTREY, D. J., VOGT, T., WILDGRUBER, U., and ROBINSON, W. R., 1994, J. solid state Chem., 111, 118.
48. ALLISON, J. N., and GODDARD, III, W. A., 1985, Active Sites on Molybdenum Surfaces, Mechanistic Considerations for Selective Oxidation and Ammoxidation of Propene, edited by R. K. Grasselli, and J. F. Bradzil (Washington, DC: American Chemical Society), Vol. 279, p. 23.
49. BELGACEM, J., KRESS, J., and OSBORN, J. A., 1993, J. chem. Soc., chem. Commun., 1125.