Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences

Organic Letters

Volumn 8, Issue 17, 2006, Pages 3635-3638

  Schreiner, Peter R ^a   Fokin, Andrey A ^a   Pascal Jr , Robert A ^b   De Meijere, Armin ^c  

^a JUSTUS LIEBIG UNIVERSITY   (Germany)

^b PRINCETON UNIVERSITY   (United States)

^c UNIVERSITY OF GÖTTINGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748588933     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol0610486     Document Type: Article

References (23)

1. de Meijere, A.; Lee, C. H.; Kuznetsov, M. A.; Gusev, D. V.; Kozhushkov, S. I.; Fokin, A. A.; Schreiner, P. R. Chem. Eur. J. 2005, 11, 6175-6184.
2. Dodziuk, H. Bull. Chem. Soc. Jpn. 1987, 60, 3775-3779.
3. Dodziuk, H.; Nowinski, K. Bull. Pol. Acad. Sci. Chem. 1987, 35, 195-198.
4. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221-7230.
5. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063-1079.
6. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C; Pople, J. A. J. Chem. Phys. 2000, 112, 7374-7383.
7. Check, C. E.; Gilbert, T. M. J. Org. Chem. 2005, 70, 9828-9834.
8. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
9. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
10. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
11. Woodcock, H. L.; Schaefer, H. F.; Schreiner, P. R. J. Phys. Chem. A 2002, 106, 11923-11931.
12. Kang, J. K.; Musgrave, C. B. J. Chem. Phys. 2001, 115, 11040-11051.
13. Adamo, C.; Barone, V. J. Comput. Chem. 1998, 19, 418-429.
14. Becke, A. D. J. Chem. Phys. 1996, 104, 1040-1046.
15. Gill, P. M. W. Mol. Phys. 1996, 89, 433.
16. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249.
17. Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1981, 75, 1284-1292.
18. Urban, M.; Noga, J.; Cole, S. J.; Bartlett, R. J. J. Chem. Phys. 1985, 83, 4041-4046.
19. Bartlett, R. J.; Watts, J. D.; Kucharski, S. A.; Noga, J. Chem. Phys. Lett. 1990, 165, 513-522.
20. Data taken from http://webbook.nist.gov.
21. Wannere, C. S.; Sattelmeyer, K. W.; Schaefer, H. F.; Schleyer, P. v. R. Angew. Chem., Int. Ed. 2004, 43, 4200-4206.
22. Wodrich, M. D.; Corminboeuf, C.; Schleyer, P. v. R. Org. Lett. 2006, 5, 3631-3634.
23. In the submission stage of the present Letter an important related communication was published: Grimme, S. Angew. Chem. Int. Ed. 2006, 4460-4464.