Electron density analysis on the protonation of nitriles

Journal of Physical Chemistry A

Volumn 113, Issue 11, 2009, Pages 2652-2657

  Mosquera, Ricardo A ^a   López, José Luis ^b   Graña, Ana M ^b  

^a UNIVERSITY OF VIGO   (Spain)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ENERGIES; BOND PROPERTIES; ELECTRON DENSITIES; ELECTRON DENSITY ANALYSIS; GOOD CORRELATIONS; IN LINES; LEWIS STRUCTURES; QUANTUM THEORY OF ATOMS IN MOLECULES; RESONANCE MODELS;

ATOMS; CARRIER CONCENTRATION; CYANIDES; ELECTRON DENSITY MEASUREMENT; PROTONATION; QUANTUM THEORY; RESONANCE;

ELECTRONS;

EID: 64349106302     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811023x     Document Type: Article

References (39)

1. Carey, F. A.; Sundberg, R. J. Advanced Organic Chemistry; Kluwer Academic: New York, 2001.
2. Wheland, G. W. Resonance in Organic Chemistry; Wiley: New York, 1955.
3. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1990.
4. Bader, R. F. W. Chem. Rev. 1991, 91, 893.
5. Wiberg, K. B.; Laidig, K. E. J. Am. Chem. Soc. 1987, 109, 5935.
6. Wiberg, K. B.; Breneman, C. M. J. Am. Chem. Soc. 1992, 114, 831.
7. González Moa, M. J.; Mosquera, R. A. J. Phys. Chem. A 2003, 107, 5361.
8. González Moa, M. J.; Mosquera, R. A. J. Phys. Chem. A 2005, 109, 3682.
9. Mandado, M.; Van Alsenoy, C.; Mosquera, R. A. J. Phys. Chem. A 2004, 108, 7050.
10. Mandado, M.; Van Alsenoy, C.; Mosquera, R. A. Chem. Phys. Lett. 2005, 405, 10.
11. Glaser, R.; Choy, G. S. K. J. Am. Chem. Soc. 1993, 115, 2340.
12. Vila, A.; Mosquera, R. A. J. Phys. Chem. A 2000, 104, 12006.
13. Vila, A.; Mosquera, R. A. Chem. Phys. Lett. 2000, 332, 474.
14. Vila, A.; Mosquera, R. A. Tetrahedron 2001, 57, 9415.
15. Perrin, C. J. Am. Chem. Soc. 1991, 113, 2865.
16. Laidig, K. E. J. Am. Chem. Soc. 1992, 114, 7912.
17. Gatti, C; Fantucci, P. J. Phys. Chem. 1993, 97, 11677.
18. Hirshfeld, F. L. Theor. Chim. Acta 1977, 44, 129.
19. De Proft, F.; Van Alsenoy, C; Peeters, A.; Langenaker, W.; Geerlings, P. J. Comput. Chem. 2002, 23, 1198.
20. Otero, N.; González.Moa, M. J.; Mandado, M.; Mosquera, R. A. Chem. Phys. Lett. 2006, 428, 249.
21. González Moa, M. J.; Mandado, M.; Mosquera, R. A. Chem. Phys. Lett. 2006, 428, 255.
22. Stutchbury, N. C. J.; Cooper, D. L. J. Chem. Phys. 1983, 79, 4967.
23. Alcoba, D. R.; Lain, L.; Torre, A.; Bochicchio, R. C. Chem. Phys. Lett. 2005, 407, 379.
24. Cioslowski, J.; Mixon, S. T. Can. J. Chem. 1992, 70, 443.
25. Bader, R. F. W. J. Phys. Chem. A 1998, 102, 7314.
26. Haaland, A.; Shorokhov, D. J.; Tverdova, N. V. Chem.-Eur. J. 2004, 10, 4416.
27. Poater, J.; Sola, M̀.; Bickelhaupt, F. M. Chem.-Eur. J. 2006, 12, 2889.
28. Bader, R. F. W. Chem.-Eur. J. 2006, 12, 2896.
29. Poater, J.; Sola, M̀.; Bickelhaupt, F. M. Chem.-Eur. J. 2006, 12, 2902.
30. GAMESS: 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.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.
31. Lehd, M.; Jensen, F. J. Comput. Chem. 1991, 12, 1089.
32. Cortes-Guzmán, F.; Bader, R. F. W. Chem. Phys. Lett. 2003, 379, 183.
33. Mandado, M.; Vila, A.; Graña, A. M.; Mosquera, R. A.; Cioslowski, J. Chem. Phys. Lett. 2003, 371, 739.
34. Bader, R. F. W. et al. AIMPAC: A Suite of Programs for the AIM Theory; McMaster University: Hamilton, Ontario, Canada, L8S 4M1. Contact bader@mcmail.cis.mcmaster.ca.
35. Biegler-Konig, F. W.; Bader, R. F. W.; Nguyen-Dang, T. T. J. Comput. Chem. 1982, 3, 371.
36. Aray, Y.; Murgich, J.; Luna, M. A. J. Am. Chem. Soc. 1991, 113, 7135.
37. Hunter, E. P.; Lias, S. G. J. Phys. Chem. Ref. Data 1998, 27, 413.
38. Mariott, S.; Topsom, R. D.; Lebrilla, C. B.; Koppel, I.; Mishima, M.; Taft, R. W. J. Mol. Struct. 1986, 137, 133.
39. Graña, A. M.; Mosquera, R. A. Chem. Phys. 1999, 243, 17.