Ring opening of dioxiranylmethyl radical: A caution on the use of G2-type ab initio MO methods for mechanistic analysis

Journal of Physical Chemistry A

Volumn 105, Issue 19, 2001, Pages 4585-4588

  Carpenter, Barry K ^a  

^a Department of Obstetrics Gynecology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

RING OPENING;

ALGORITHMS; CHEMICAL REACTIONS; COMBUSTION; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; EXTRAPOLATION;

ORGANIC COMPOUNDS;

EID: 0035902334     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp010797w     Document Type: Article

References (18)

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2. See, for example, Faravelli, T.; Gaffuri, P.; Goldaniga, A.; Ranzi, E. Trends Chem. Eng. 1998, 4, 1-32.
3. For problems with calculations on open-shell structures, see: Bally, T.; Borden, W. T. Rev. Comput. Chem. 1999, 13, 1-97.
4. (a) G1: Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavarchi, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622-9.
5. (b) G2: Curtiss, L. A.; Raghavarchi, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221-30.
6. (c) G3: Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764-7776.
7. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 2000, 112, 6532-6542 and references therein.
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11. (a) Carpenter, B. K. J. Am. Chem. Soc. 1993, 115, 9806-7.
12. (b) Carpenter, B. K. J. Phys. Chem. 1995, 99, 9801-10.
13. Mebel, A. M.; Diau, E. W. G.; Lin, M. C.; Morokuma, K. J. Am. Chem. Soc. 1996, 118, 9759-71.
14. (a) Barckholtz, C.; Fadden, M. J.; Hadad, C. M. J. Phys. Chem. A 1999, 103, 8108-17.
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16. CASSCF calculations were carried out with the GAMESS program (January 10, 2000 version for UNIX): Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L. J. Comput. Chem. 1993, 14, 1347-63.
17. It was found to be necessary to include all valence electrons and all occupied MOs in the CASSCF calculations because configurations involving a large number of different MOs made significant contributions. For the (23,13) calculations, the additional antibonding orbital was the O-O σ* MO.
18. CASPT2 calculations were carried out with MOLCAS, version 4.1: Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Neogrády, P.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Widmark, P.-O. Lund University: Lund, Sweden, 1997. Cartesian d and f functions were used in the cc-pVTZ basis set.