Structure-property relationships and momentum space quantities: Hammett σ-constants

Molecular Physics

Volumn 101, Issue 21, 2003, Pages 3159-3162

  Amat, Lluís ^a   Carbó Dorca, Ramon ^a   Cooper, David L ^b   Allan, Neil L ^c   Ponec, Robert ^d  

^a UNIVERSITY OF GIRONA   (Spain)

^b UNIVERSITY OF LIVERPOOL   (United Kingdom)

^c UNIVERSITY OF BRISTOL   (United Kingdom)

^d INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; ELECTRONS; FOURIER TRANSFORMS; FREE ENERGY; KINETIC ENERGY; WAVEFORM ANALYSIS;

MOLECULAR SYSTEMS; MOMENTUM-SPACE QUANTITIES;

MOLECULAR DYNAMICS;

EID: 0346500762     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970310001632499     Document Type: Article

References (23)

1. For example, CARBÓ, R., ARNAU, M., and LEYDA, L., 1980, Int. J. Quantum Chem., 17, 1185; CARBÓ, R., and CALABUIG, B., 1992, Int. J. Quantum Chem., 42, 1681.
2. For example, CARBÓ, R., ARNAU, M., and LEYDA, L., 1980, Int. J. Quantum Chem., 17, 1185; CARBÓ, R., and CALABUIG, B., 1992, Int. J. Quantum Chem., 42, 1681.
3. BESALÚ, E., CARBÓ, R., MESTRES, J., and SOLÀ, M., 1995, Top. Curr. Chem., 173, 31; CARBÓ-DORCA, R., and BESALÚ, E., 1998, J. Mol. Struct. (Theochem), 451, 11; AMAT, Ll., CARBÓ-DORCA R., and PONEC, R., 1999, J. Med. Chem., 42, 5169; CARBÓ-DORCA, R., ROBERT, D., AMAT, Ll., GIRONÉS, X., and BESALÚ, E., 2000, Molecular Quantum Similarity in QSAR and Drug Design, Lecture Notes in Chemistry, vol. 73 (New York: Springer).
4. BESALÚ, E., CARBÓ, R., MESTRES, J., and SOLÀ, M., 1995, Top. Curr. Chem., 173, 31; CARBÓ-DORCA, R., and BESALÚ, E., 1998, J. Mol. Struct. (Theochem), 451, 11; AMAT, Ll., CARBÓ-DORCA R., and PONEC, R., 1999, J. Med. Chem., 42, 5169; CARBÓ-DORCA, R., ROBERT, D., AMAT, Ll., GIRONÉS, X., and BESALÚ, E., 2000, Molecular Quantum Similarity in QSAR and Drug Design, Lecture Notes in Chemistry, vol. 73 (New York: Springer).
5. BESALÚ, E., CARBÓ, R., MESTRES, J., and SOLÀ, M., 1995, Top. Curr. Chem., 173, 31; CARBÓ-DORCA, R., and BESALÚ, E., 1998, J. Mol. Struct. (Theochem), 451, 11; AMAT, Ll., CARBÓ-DORCA R., and PONEC, R., 1999, J. Med. Chem., 42, 5169; CARBÓ-DORCA, R., ROBERT, D., AMAT, Ll., GIRONÉS, X., and BESALÚ, E., 2000, Molecular Quantum Similarity in QSAR and Drug Design, Lecture Notes in Chemistry, vol. 73 (New York: Springer).
6. BESALÚ, E., CARBÓ, R., MESTRES, J., and SOLÀ, M., 1995, Top. Curr. Chem., 173, 31; CARBÓ-DORCA, R., and BESALÚ, E., 1998, J. Mol. Struct. (Theochem), 451, 11; AMAT, Ll., CARBÓ-DORCA R., and PONEC, R., 1999, J. Med. Chem., 42, 5169; CARBÓ-DORCA, R., ROBERT, D., AMAT, Ll., GIRONÉS, X., and BESALÚ, E., 2000, Molecular Quantum Similarity in QSAR and Drug Design, Lecture Notes in Chemistry, vol. 73 (New York: Springer).
7. For example, BOWEN-JENKINS, P. E., COOPER, D. L., and RICHARDS, W. G., 1985, J. Phys. Chem., 89, 2195; BOWEN-JENKINS, P. E., and RICHARDS, W. G., 1986, Int. J. Quantum Chem., 30, 763; HODGKIN, E. E., and RICHARDS W. G., 1987, Int. J. Quantum Chem., Quantum Biol. Symp., 14, 105; RICHARDS, W. G., and HODGKIN, E. E., 1988, Chem. Br., 24, 1141; BURT, C., and RICHARDS, W. G., 1990, J. Comput. Aided Mol. Design, 4, 231; CASTRO, A., and RICHARDS, W. G., 1998, Eur. J. Med. Chem., 33, 617.
8. For example, BOWEN-JENKINS, P. E., COOPER, D. L., and RICHARDS, W. G., 1985, J. Phys. Chem., 89, 2195; BOWEN-JENKINS, P. E., and RICHARDS, W. G., 1986, Int. J. Quantum Chem., 30, 763; HODGKIN, E. E., and RICHARDS W. G., 1987, Int. J. Quantum Chem., Quantum Biol. Symp., 14, 105; RICHARDS, W. G., and HODGKIN, E. E., 1988, Chem. Br., 24, 1141; BURT, C., and RICHARDS, W. G., 1990, J. Comput. Aided Mol. Design, 4, 231; CASTRO, A., and RICHARDS, W. G., 1998, Eur. J. Med. Chem., 33, 617.
9. For example, BOWEN-JENKINS, P. E., COOPER, D. L., and RICHARDS, W. G., 1985, J. Phys. Chem., 89, 2195; BOWEN-JENKINS, P. E., and RICHARDS, W. G., 1986, Int. J. Quantum Chem., 30, 763; HODGKIN, E. E., and RICHARDS W. G., 1987, Int. J. Quantum Chem., Quantum Biol. Symp., 14, 105; RICHARDS, W. G., and HODGKIN, E. E., 1988, Chem. Br., 24, 1141; BURT, C., and RICHARDS, W. G., 1990, J. Comput. Aided Mol. Design, 4, 231; CASTRO, A., and RICHARDS, W. G., 1998, Eur. J. Med. Chem., 33, 617.
10. For example, BOWEN-JENKINS, P. E., COOPER, D. L., and RICHARDS, W. G., 1985, J. Phys. Chem., 89, 2195; BOWEN-JENKINS, P. E., and RICHARDS, W. G., 1986, Int. J. Quantum Chem., 30, 763; HODGKIN, E. E., and RICHARDS W. G., 1987, Int. J. Quantum Chem., Quantum Biol. Symp., 14, 105; RICHARDS, W. G., and HODGKIN, E. E., 1988, Chem. Br., 24, 1141; BURT, C., and RICHARDS, W. G., 1990, J. Comput. Aided Mol. Design, 4, 231; CASTRO, A., and RICHARDS, W. G., 1998, Eur. J. Med. Chem., 33, 617.
11. For example, BOWEN-JENKINS, P. E., COOPER, D. L., and RICHARDS, W. G., 1985, J. Phys. Chem., 89, 2195; BOWEN-JENKINS, P. E., and RICHARDS, W. G., 1986, Int. J. Quantum Chem., 30, 763; HODGKIN, E. E., and RICHARDS W. G., 1987, Int. J. Quantum Chem., Quantum Biol. Symp., 14, 105; RICHARDS, W. G., and HODGKIN, E. E., 1988, Chem. Br., 24, 1141; BURT, C., and RICHARDS, W. G., 1990, J. Comput. Aided Mol. Design, 4, 231; CASTRO, A., and RICHARDS, W. G., 1998, Eur. J. Med. Chem., 33, 617.
12. For example, BOWEN-JENKINS, P. E., COOPER, D. L., and RICHARDS, W. G., 1985, J. Phys. Chem., 89, 2195; BOWEN-JENKINS, P. E., and RICHARDS, W. G., 1986, Int. J. Quantum Chem., 30, 763; HODGKIN, E. E., and RICHARDS W. G., 1987, Int. J. Quantum Chem., Quantum Biol. Symp., 14, 105; RICHARDS, W. G., and HODGKIN, E. E., 1988, Chem. Br., 24, 1141; BURT, C., and RICHARDS, W. G., 1990, J. Comput. Aided Mol. Design, 4, 231; CASTRO, A., and RICHARDS, W. G., 1998, Eur. J. Med. Chem., 33, 617.
13. For example, COOPER, D. L., MORT, K. A., ALLAN, N. L., KINCHINGTON, D., and McGUIGAN C., 1993, J. Am. Chem. Soc., 115, 12615; MEASURES, P. T., MORT, K. A., COOPER, D. L., and ALLAN, N. L., 1998, THEOCHEM, 423, 113.
14. For example, COOPER, D. L., MORT, K. A., ALLAN, N. L., KINCHINGTON, D., and McGUIGAN C., 1993, J. Am. Chem. Soc., 115, 12615; MEASURES, P. T., MORT, K. A., COOPER, D. L., and ALLAN, N. L., 1998, THEOCHEM, 423, 113.
15. MEASURES, P. T., MORT, K. A., ALLAN, N. L., and COOPER, D. L., 1995, J. Comput. Aided Mol. Design, 9, 331; ALLAN, N. L., and COOPER, D. L., 1998, J. Math. Chem., 23, 51.
16. MEASURES, P. T., MORT, K. A., ALLAN, N. L., and COOPER, D. L., 1995, J. Comput. Aided Mol. Design, 9, 331; ALLAN, N. L., and COOPER, D. L., 1998, J. Math. Chem., 23, 51.
17. McCOY, E. F., and SYKES, M. J., 1999, Chem. Phys. Lett., 313, 707.
18. ALLAN, N. L., and COOPER, D. L., 1995, Top. Curr. Chem., 173, 85.
19. PONEC, R., AMAT, Ll., and CARBÓ-DORCA, R., 1999, J. Comput. Aided Mol. Design, 13, 25.
20. ALLAN, N. L., and COOPER, D. L., 1986, J. Chem. Phys., 84, 5594.
21. STEWART, J. J. P., 1990, J. Comput. Aided Mol. Design, 4, 1 and references therein.
22. DEWAR, M. J. S., ZOEBISCH, E. G., HEALY, E. F., and STEWART, J. J. P., 1985, J. Am. Chem. Soc., 107, 3902.
23. PONEC, R., 1980, Collect. Czech. Chem. Commun., 45, 1646.