Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity"

Theoretical Chemistry Accounts

Volumn 103, Issue 3-4, 2000, Pages 353-360

  Ayers, Paul W ^a   Levy, Mel ^b  

^a University of North Carolina at Chapel Hill   (United States)

^b TULANE UNIVERSITY   (United States)

Author keywords

Chemical potential; Fukui function; Hardness softness; Site reactivity

Indexed keywords

EID: 0034423181     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002149900093     Document Type: Review

References (75)

1. Attributed to C.A. Coulson by R. McWeeny in the preface of McWeeny R (1979) Coulson's valence. Oxford University Press, Oxford
2. Parr RG, Yang WT (1984) J Am Chem Soc 106: 4049
3. Parr RG, Yang WT (1989) Density functional theory of atoms and molecules. Oxford University Press, New York
4. Dreizler RM, Gross EKU (1990) Density functional theory. Springer, Berlin Heidelberg New York
5. Nalewajski RF, Parr RG (1982) J Chem Phys 77: 399
6. Perdew JP, Parr RG, Levy M, Balduz JL (1982) Phys Rev Lett 49: 1691
7. Parr RG, Donnelly RA, Levy M, Palke WE (1978) J Chem Phys 68: 3801
8. Mulliken RS (1934) J Chem Phys 2: 782
9. Sanderson RT (1951) Science 114: 670
10. Sanderson RT (1976) Chemical bonds and bond energy. Academic, New York
11. Parr RG, Bartolotti LJ (1982) J Am Chem Soc 104: 3801
12. Chermette H (1999) J Comput Chem 20: 129
13. Feynman RP (1939) Phys Rev 56: 340
14. Liu S, Parr RG (1997) J Chem Phys 106: 5578
15. Parr RG, Pearson RG (1983) J Am Chem Soc 105: 7512
16. Pearson RG (1963) J Am Chem Soc 85: 3533
17. Chattaraj PK, Lee H, Parr RG (1991) J Am Chem Soc 113: 1855
18. Pearson RG (1995) Inorg Chim Acta 240: 93
19. Pearson RG (1987) J Chem Educ 64: 571
20. Parr RG, Chattaraj PK (1991) J Am Chem Soc 113: 1854
21. Chattaraj PK (1996) Proc Indian Natl Sci Acad Part A 62: 513
22. Pearson RG (1993) Acc Chem Res 26: 250
23. Pearson RG (1999) J Chem Educ 76: 267
24. Berkowitz M, Parr RG (1988) J Chem Phys 88: 2554
25. Senet P (1996) J Chem Phys 105: 6471
26. Perdew JP, Levy M (1997) Phys Rev B 56: 16021
27. Chan GK-L (1999) J Chem Phys 110: 4710
28. Zhang Y, Yang WT Theor Chem Acta
29. Berkowitz M (1987) J Am Chem Soc 109: 4823
30. Parr RG, Bartolotti LJ (1983) J Phys Chem 87: 2810
31. Cedillo A (1994) Int J Quantum Chem Symp 28: 231
32. Steiner E (1963) J Chem Phys 39: 2365
33. Kalo T (1957) Commun Pure Appl Math 10: 151
34. Handy NC (1996) In: Bicout D, Field M (eds) Quantum mechanical simulation methods for studying biological systems. Springer Berlin Heidelberg New York, p 1
35. Pack RT, Brown WB (1966) J Chem Phys 45: 556
36. Chattaraj PK, Cedillo A, Parr RG (1995) J Chem Phys 103: 10621
37. Morrell MM, Parr RG, Levy M (1975) J Chem Phys 62: 549
38. Levy M, Parr RG (1976) J Chem Phys 64: 2707
39. Katriel J, Davidson ER (1980) Proc Natl Acad Sci USA 77: 4403
40. Hoffmann-Ostenhof M, Hoffmann-Ostenhof T (1977) Phys Rev A 16: 1782
41. Aldrichs R, Hoffmann-Ostenhof M, Hoffmann-Ostenhof T, Morgan JD III (1981) Phys Rev A 23: 2106
42. Levy M, Perdew JP, Sahni V (1984) Phys Rev A 30: 2745
43. Ambladh CO, von Barth U (1985) Phys Rev B 31: 3231
44. Patil SH (1989) J Phys B 22: 2051
45. Michalak A, De Proft F, Geerlings P, Nalewajski RF (1999) J Phys Chem A 103: 762
46. Pacios LF, Gmez PC (1998) J Comput Chem 19: 488
47. Chattaraj PK, Cedillo A, Parr RG (1995) J Chem Phys 103: 7645
48. Ghosh SK (1990) Chem Phys Lett 172: 77
49. Cedillo A, Parr RG (1996) J Chem Phys 105: 9557
50. Cohen MH, Ganduglia-Pirovano MV, Kudrnovsky J (1994) J Chem Phys 101: 8988
51. Cohen MH, Ganduglia-Pirovano MV, Kudrnovsky J (1995) J Chem Phys 103: 3543
52. Cohen MH (1996) In: Nalewajski RF (ed) Topics in current chemistry: density functional theory IV: theory of chemical reactivity. Springer, Berlin Heidelberg New York, pp 143
53. Senet P (1997) J Chem Phys 107: 2516
54. Yang WT, Parr RG, Pucci R (1984) J Chem Phys 81: 2862
55. Fukui K, Yonezawa Y, Shingu H (1952) J Chem Phys 20: 722
56. Fukui K (1973) Theory of orientation and stereoselection. Springer, Berlin Heidelberg New York
57. Fukui K (1982) Science 217: 747
58. Yang W, Parr RG (1985) Proc Natl Acad Sci USA 82: 6723
59. Cohen MH, Ganduglia-Pirovano MV, Kudrnovsky J (1994) Phys Rev Lett 72: 3222
60. Yang W, Mortier W (1986) J Am Chem Soc 108: 5708
61. Langenaeker W, Demel K, Geerlings P (1992) J Mol Struct (THEOCHEM) 259: 317
62. Balawender R, Komorowski L (1998) J Chem Phys 109: 5203
63. De Proft F, Langenaeker W, Geerlings P (1995) Int J Quantum Chem 55: 449
64. Roy RK, Pal S, Hirao K (1999) J Chem Phys 110: 8236
65. Harbola MK, Chattaraj PK, Parr RG (1991) Isr J Chem 31: 395
66. Fuentealba P, Parr RG (1991) J Chem Phys 94: 5559
67. Pearson RG (1986) J Am Chem Soc 108: 6109
68. Dewar MJS, Storch DM (1985) Proc Natl Acad Sci USA 82: 2225
69. Contreras R, Domingo LR, Andrés J, Pérez P, Tapia O (1999) J Phys Chem A 103: 1367
70. Chattaraj PK, Sengupta S (1997) J Phys Chem A 101: 7893
71. Chattaraj PK, Poddar A (1998) J Phys Chem A 102: 9944
72. Nalewajski RF (ed) (1996) Topics in current chemistry: density functional theory IV: theory of chemical reactivity. Springer, Berlin Heidelberg New York; see also Refs [3, 12, 73-75] and references therein
73. Geerlings P, Langenaeker W, De Proft F, Baeten A (1996) In: Murray JS, Sen K (eds) Molecular electrostatic potentials: concepts and applications. Theoretical and computational chemistry, vol. 3. Elsevier, Amsterdam, pp 587
74. Geerlings P, De Proft F, Martin JML (1996) In: Seminario JM (ed) Recent developments and applications of modern density functional theory. Theoretical and computational chemistry, vol 4. Elsevier, Amsterdam, pp 773
75. Parr RG, Yang W (1995) Annu Rev Phys Chem 46: 701