Characteristic substituent-shift models for carbon 1s ionization energies and mean dipole-moment derivatives

Journal of Physical Chemistry A

Volumn 108, Issue 5, 2004, Pages 866-873

  Haiduke, Roberto L A ^a   De Oliveira, Anselmo E ^a   Moreira, Ney H ^a   Bruns, Roy E ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; CHEMICAL BONDS; ELECTRONIC STRUCTURE; INFRARED SPECTROSCOPY; IONIZATION; NUMERICAL METHODS; PHASE TRANSITIONS; QUANTUM THEORY; X RAY PHOTOELECTRON SPECTROSCOPY;

FLUOROCHLOROETHANES; HALOMETHANES; IONIZATION ENERGIES; MEAN DIPOLE-MOMENT DERIVATIVES; SUBSTITUENT SHIFT MODELS;

ORGANIC COMPOUNDS;

EID: 1242333102     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0309522     Document Type: Article

References (42)

1. Guadagnini, P. H.; de Oliveira, A. E.; Bruns, R. E.; Neto, B. B. J. Am. Chem. Soc. 1997, 119, 4224-4231.
2. de Oliveira, A. E.; Guadagnini, P. H.; Custódio, R.; Bruns, R. E. J. Phys. Chem. 1998, 102, 4615-4622.
3. Haiduke, R. L. A.; de Oliveira, A. E.; Bruns, R. E. J. Phys. Chem. A 2002, 106, 1824-1833.
4. Siegbahn, K.; Nordling, C.; Johansson, G.; Hedman, J.; Heden, P. F.; Hamrin, K.; Gelius, U.; Bergmark, T.; Werme, L. O.; Manne, R.; Baer, Y. ESCA Applied to Free Molecules; North-Holland; Amsterdam, 1969.
5. de Oliveira, A. E.; Haiduke, R. L. A.; Bruns, R. E. J. Phys. Chem. A 2000, 104, 5320-5327.
6. Cioslowski, J. J. Am. Chem. Soc. 1989, 111, 8333-8336.
7. Sambe, H. J. Chem. Phys. 1973, 58, 4779-4782.
8. Lazzeretti, P.; Zanasi, R. J. Chem. Phys. 1985, 83, 1218-1222.
9. Lazzeretti, P.; Zanasi, R. Chem. Phys. Lett. 1984, 112, 103-105.
10. Fowler, P. W.; Buckingham, A. D. Chem. Phys. 1985, 98, 167-178.
11. Gelius, U.; Heder, P. F.; Hedman, J.; Lindberg, B. J.; Manne, R.; Norberg, R.; Nordling C.; Siegbahn, K. Phys. Scr. 1970, 2, 70.
12. Jolly, W. L. J. Am. Chem. Soc. 1970, 92, 3260.
13. Lindberg, B. J.; Hedman, J. Chim. Scr. 1975, 7, 155.
14. Gray, R. C.; Carver, J. C.; Hercules, D. M. J. Electron Spectrosc. Relat. Phenom. 1976, 8, 343.
15. Hedman, J.; Klasson, M.; Lindberg, B. J.; Nordling, J. C. In Electron Spectroscopy; Shyrley, D. A., Ed.; North-Holland: Amsterdam, 1972.
16. Jolly, W. L. J. Phys. Chem. 1986, 90, 6790.
17. Bruns, R. E. J. Phys. Chem. 1976, 64, 3084.
18. Bassi, A. B. M. S.; Bruns, R. E. J. Phys. Chem. 1975, 62, 3235.
19. Martins, F., H. P.; Bruns, R. E. Spectrochim. Acta, Part A 1997, 53, 2115-2128.
20. Person, W. B.; Rudsys, S. K.; Newton, J. H. J. Phys. Chem. 1975, 79, 2525.
21. Overend, J. In Infrared Spectroscopy and Molecular Structure; Davis, M., Ed.; Elsevier: Amsterdam, 1963.
22. Person, W. B.; Newton, J. H. J. Chem. Phys. 1974, 61, 1040-1049.
23. Biarge, J. F.; Herranz, J.; Morcillo, J. An. R. Soc. Esp. Fis. Quim. 1961, A57, 81-92.
24. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations; McGraw-Hill: New York, 1955.
25. Newton, J. H.; Person, W. B. J. Chem. Phys. 1976, 64, 3036-3049.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision D.2; Gaussian, Inc.: Pittsburgh, PA, 1995.
27. Schmidt, M. W.; Baldridge, K. K.; Batz, 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.
28. Jolly, W. D.; Bombem, K. D.; Eyerman, C. J. At. Data Nucl. Data Tables 1984, 31, 433-493.
29. Scarminio, I. S.; Neto, B. B.; de Oliveira, A. E.; Haiduke, R. L. A.; Bruns, R. E. THEOCHEM 2001, 539, 149.
30. Martins, F., H. P.; Guadagnini, P. H. THEOCHEM 1999, 464, 171.
31. Tables of Interatomic Distances and Configuration in Molecules and Ions; Sutton, L. E., Ed.; The Chemical Society: London, 1965.
32. Krohn, B. J.; Person, W. B.; Overend, J. J. Chem. Phys. 1976, 65, 969.
33. Lazzeretti, P. Adv. Chem. Phys. 1987, 75, 507-549.
34. Lazzeretti, P., Zanasi, R. J. Chem. Phys. 1985, 83, 1218-1222.
35. Tai, S.; Illinger, K. H.; Papasavva, S. J. Phys. Chem. A 1997, 101, 9749-9755.
36. Pople, J. A.; Gordon, M. J. Am. Chem. Soc. 1967, 84, 4253-4261.
37. Lide, D. R. CRC Handbook of Chemistry and Physics, 78th ed.; CRC Press: New York, 1997-1998.
38. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833-1840, 1841-1846.
39. Mulliken, R. S. J. Chem. Phys. 1962, 36, 3428-3439.
40. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373.
41. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, UK, 1990.
42. Bader, R. F. W. Acc. Chem. Res. 1985, 18, 9-15.