Accurate calculations of bond dissociation enthalpies with density functional methods

Journal of Physical Chemistry A

Volumn 107, Issue 46, 2003, Pages 9991-9996

  Yao, Xiao Qian ^a   Hou, Xin Juan ^a   Jiao, Haijun ^a,b   Xiang, Hong Wei ^a   Li, Yong Wang ^a  

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b UNIVERSITY OF ROSTOCK   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPUTER AIDED SOFTWARE ENGINEERING; COMPUTER SIMULATION; CORRELATION METHODS; DISSOCIATION; ENTHALPY; PROBABILITY DENSITY FUNCTION;

BOND DISSOCIATION ENTHALPIES; DENSITY FUNCTIONAL METHODS; RADICAL STABILITY; THERMOCHEMISTRY;

CHEMICAL BONDS;

EID: 0345566320     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0361125     Document Type: Article

References (58)

1. Poutsma, M. L. Energy Fuels 1990, 4, 113.
2. Blanksby, S. J.; Ellison, G. B. Acc. Chem. Res. 2003, 36, 255.
3. Yao, X.-Q.; Hou, X.-J.; Wu, G.-S.; Xu, X.-Y.; Xiang, H.-W.; Jiao, H.; Li, Y.-W. J. Phys. Chem. A 2002, 106, 7184.
4. (a) DiLabio, G. A.; Pratt, D. A. J. Phys. Chem. A 2000, 104, 1938.
5. (b) DiLabio, G. A.; Pratt, D. A.; LoFaro, A. D.; Wright, J. S. J. Phys. Chem. A 1999, 103, 1653. We thank Dr. G. A. DiLabio for sending his reprints.
6. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: New York, pp. 117-168.
7. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
8. Froese, R. D. J.; Humbel, S.; Svensson, M.; Morokuma, K. J. Phys. Chem. A 1997, 101, 227.
9. Raghavachari, K.; Stefanov, B. B.; Curtiss, L. A. J. Chem. Phys. 1997, 106, 6764.
10. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
11. Peterson, K. A.; Dunning, T. H., Jr. J. Phys. Chem. 1995, 99, 3898.
12. Humbel, S.; Sieber, S.; Morokuma, K. J. Chem. Phys. 1996, 105, 1959.
13. Noland, M.; Coitino, E. L.; Truhlar, D. G. J. Phys. Chem. A 1997, 101, 1193.
14. Froese, R. D. J.; Morokuma, K. J. Phys. Chem. A 1999, 103, 4580.
15. Vreven, T.; Morokuma, K. J. Chem. Phys. 1999, 111, 8799.
16. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
17. (b) Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
18. (c) Becke, A. D. J. Chem. Phys. 1992, 97, 9173.
19. (d) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
20. (e) Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
21. (a) Eriksson, L. A.; Lunell, S.; Boyd, R. J. J. Am. Chem. Soc. 1993, 115, 6896.
22. (b) Shephard, M. J.; Padden-Row, M. N. J. Phys. Chem. 1995, 99, 3101.
23. (c) Qin, Y.; Wheeler, R. A. J. Chem. Phys. 1995, 102, 1689.
24. (d) Adamo, C.; Barone, V.; Fortunelli, A. J. Chem. Phys. 1995, 102, 384.
25. (e) Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380.
26. (a) 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.
27. (b) 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.
28. (c) Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533.
29. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
30. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
31. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
32. NRC-DFT workshop in honor of Dr. Walter Kohns, 20-21 June, 2002, Ottawa, Canada.
33. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
34. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, 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.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
35. (a) Barckholtz, C.; Barckholtz, T. A.; Hadad, C. M. J. Am. Chem. Soc. 1999, 121, 491.
36. (b) Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
37. (c) Fox, T.; Kollman, P. A. J. Phys. Chem. 1996, 100, 2950.
38. Ochterski, J. W. Thermochemistry in Gaussian. See: help@Gaussian.com.
39. The MPW1P86 calculations were conducted by using the following IOP as keyword: #P 6-311+G**, iop(5/42=906), iop(5/45+07500250), iop(5/46+10001000), iop(5/47+10001000). We thank Dr. James Hess of Guassian Inc. for providing these IOP files.
40. Chandra, A. K.; Uchimaru, T. J. Phys. Chem. A 2000, 104, 9244.
41. Wayner, D. D. M.; Lusztyk, E.; Page, D.; Ingold, K. U.; Mulder, P.; Laarhoven, L. J. J.; Aldrich, H. S. J. Am. Chem. Soc. 1995, 117, 8737.
42. Berkowitz, J.; Ellison, G. B.; Gutman, D. J. Phys. Chem. 1994, 98, 2744.
43. McMillen, D. F.; Golden, D. M. Annu. Rev. Phys. Chem. 1982, 33, 493.
44. CRC Handbook of Chemistry and Physics, 66nd ed.; Weast, R. C., Astle, M. J., Bayer, W. H., Eds.; CRC Press: Boca Raton, FL, 1985.
45. Bordwell, F. G.; Zhang, X.-M.; Satish, A. V.; Cheng, J.-P. J. Am. Chem. Soc. 1994, 116, 6605.
46. CRC Handbook of Chemistry and Physics, 82nd ed.; Lide, D. R., Editor-in-Chief; CRC Press: Boca Raton, FL, 2001-2002.
47. Robaugh, D. A.; Stein, S. E. Int. J. Chem. Kinet. 1981, 13, 445.
48. Robaugh, D. A.; Stein, S. E. J. Am. Chem. Soc. 1986, 108, 3224.
49. Stein, S. E.; Robaugh, D. A.; Alfieri, A. D.; Miller, R. E. J. Am. Chem. Soc. 1982, 104, 6567.
50. (a) Kranenburg, M.; Ciriano, M. V.; Cherkasov, A.; Mulder, P. J. Phys. Chem. A 2000, 104, 915.
51. (b) Lazarou, Y. G.; Prosmitis, A. V.; Papadimitriou, V. C.; Papagiannakopoulos, P. J. Phys. Chem. A 2001, 105, 6729.
52. (c) Pratt, D. A.; de Heer, M. I.; Mulder, P.; Ingold, K. U. J. Am. Chem. Soc. 2001, 123, 5518.
53. (d) Pratt, D. A.; Mills, J. H.; Porter, N. A. J. Am. Chem. Soc. 2003, 125, 5801.
54. Suryan, M. M.; Kafafi, S. A.; Stein, S. E. J. Am. Chem. Soc. 1989, 111, 1423.
55. Zavitsas, A. A. J. Phys. Chem. 1987, 91, 5573.
56. Cioslowski, J.; Liu, G.; Moncrieff, D. J. Phys. Chem. A 1998, 102, 9965.
57. Paddison, S. J.; Tschuikow-Roux, E. J. Phys. Chem. A 1998, 102, 6191.
58. We thank one reviewer for pointing out this possibility.