Computational analysis of substituent effects in para-substituted phenoxide ions

Journal of Physical Chemistry

Volumn 100, Issue 24, 1996, Pages 10116-10120

  Haeberlein, Markus ^a   Brinck, Tore ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000387523     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp960393h     Document Type: Article

References (50)

1. Hansch, C.; Leo, A. Exploring QSAR: Fundamentals and Applications in Chemistry and Biology; American Chemical Society: Washington, DC, 1995.
2. Böhm, S.; Kuthan, J. Int. J. Quantum Chem. 1984, 26, 21.
3. Karaman, R.; Huang, J.-T. L.; Fry, J. L. J. Comput. Chem. 1990, 11, 1009.
4. Gilliom, R. D.; Beck, J.-P.; Purcell, W. P. J. Comput. Chem. 1985, 6, 437.
5. Krygowski, T. M.; Häfelinger, G. J. Chem. Res. Synop. 1986, 348.
6. Sotomatsu, T.; Murata, Y.; Fujita, T. J. Comput. Chem. 1989, 10, 94.
7. Krygowski, T. M.; Wozniak, K.; Bock, C. W.; George, P. J. Chem. Res. Synop. 1989, 396.
8. Kim, K. H.; Martin, Y. C. J. Org. Chem. 1991, 56, 2723.
9. Haeberlein, M.; Murray, J. S.; Brinck, T.; Politzer, P. Can. J. Chem. 1992, 70, 2209.
10. Sjoberg, P.; Murray, J. S.; Brinck, T.; Politzer, P. Can. J. Chem. 1990, 68, 1440.
11. Murray, J. S.; Brinck, T.; Politzer, P. J. Mol. Struct. (THEOCHEM) 1992, 255, 271.
12. Pross, A.; Radom, L.; Taft, R. W. J. Org. Chem. 1980, 45, 818.
13. Kemister, G.; Pross, A.; Radom, L.; Taft, R. W. J. Org. Chem. 1980, 45, 1056.
14. Adams, D. B. J. Chem. Soc., Perkin Trans. 2 1993, 567.
15. Murray, J. S.; Politzer, P. Chem. Phys. Lett. 1988, 152, 364.
16. Murray, J. S.; Politzer, P. Chem. Phys. Lett. 1987, 136, 283.
17. Brinck, T.; Murray, J. S.; Politzer, P.; Carter, R. E. J. Org. Chem. 1991, 56, 2934.
18. Brinck, T.; Murray, J. S.; Politzer, P. J. Org. Chem. 1991, 56, 5012.
19. Murray, J. S.; Brinck, T.; Politzer, P. Int. J. Quantum Chem., Quantum Biol. Symp. 1991, 18, 91.
20. Murray, J. S.; Brinck, T.; Grice, M. E.; Politzer, P. J. Mol. Struct. (THEOCHEM) 1992, 256, 29.
21. Brinck, T.; Murray, J. S.; Politzer, P. Int. J. Quantum Chem. 1993, 48, 73.
22. Scrocco, E.; Tomasi, J. Top. Curr. Chem. 1973, 42, 95.
23. Scrocco, E.; Tomasi, J. Adv. Quantum Chem. 1978, 11, 116.
24. Politzer, P.; Murray, J. S. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH Publishers: New York, 1991.
25. Politzer, P.; Truhlar, D. G., Eds. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Plenum Press: New York, 1981.
26. Koopmans, T. A. Physica 1933, 1, 104.
27. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzales, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92/DFT, Revision G.1; Gaussian Inc.: Pittsburgh, PA, 1993.
28. Exner, O. In Advances in Linear Free Energy Relationships; Chapman, N. B.; Shorter, J., Eds.; Plenum Press: London, 1972.
29. Hehre, W. J.; Radom, L.; Schleyer, P.v.R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986,
30. Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269.
31. Chandrasekar, J.; Andrade, J. G.; Schleyer, P.v.R. J. Am. Chem. Soc. 1981, 103, 5609.
32. Spitznagel, G. W.; Clark, T.; Chandrasekar, J.; Schleyer, P.v.R. J. Comput. Chem. 1982, 3, 363.
33. Clark, T.; Chandrasekar, J.; Spitznagel, G. W.; Schleyer, P.v.R. J. Comput. Chem. 1983, 4, 294.
34. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
35. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
36. Bader, R. F. W.; Preston, H. J. T. Theoret. Chim. Acta 1970, 17, 384.
37. Bader, R. F. W.; Carroll, M. T.; Cheeseman, J. R.; Chang, C. J. Am. Chem. Soc. 1987, 109, 7968.
38. Gadre, S. R.; Kulkarni, S. A.; Suresh, C. H.; Shrivastava, I. H. Chem. Phys. Lett. 1995, 239, 273.
39. Mansch, C.; Leo, A.; Hoekman, D. Exploring QSAR: Hydrophobic, Electronic, and Steric Constants; American Chemical Society: Washington, DC, 1995.
40. Exner, O. In Correlation Analysis in Chemistry-Recent Advances; Chapman, N. B., Shorter, J., Eds.; Plenum Press: New York, 1978.
41. Exner, O. Correlation Analysis of Chemical Data; Plenum Press: New York, 1988,
42. McMahon, T. B.; Kebarle, P. J. Am. Chem. Soc. 1977, 99, 2222.
43. McIver, R. T., Jr.; Silvers, J. H. J. Am. Chem. Soc. 1973, 95, 8462.
44. Martin, J. M. L.; Francois, J. P.; Gijbels, R. J. Comput. Chem. 1989, 10, 346.
45. Bartmess, J. E.; Scott, J. A.; McIver, R. T., Jr. J. Am. Chem. Soc. 1979, 101, 6056.
46. Ehrenson, S.; Brownlee, R. T. C.; Taft, R. W. Prog. Phys. Org. Chem. 1973, 10, 1.
47. Sheppard, W. A. J. Am. Chem. Soc. 1963, 85, 1314.
48. Sheppard, W. A. Trans. N. Y. Acad. Sci. 1967, 29, 700.
49. Rackham, D. M.; Davies, G. L. O. Anal. Lett. 1980, 13, 447.
50. Cheng, L.-T.; Tam, W.; Stevenson, S. H.; Meredith, G. R.; Rikken, G.; Marder, S. R. J. Phys. Chem. 1991, 95, 10631.