Chemical reactivity and selectivity using Fukui functions: Basis set and population scheme dependence in the framework of B3LYP theory

Theoretical Chemistry Accounts

Volumn 107, Issue 6, 2002, Pages 326-335

  Thanikaivelan, P ^a   Padmanabhan, J ^b   Subramanian, V ^a   Ramasami, T ^a  

^a CENTRAL LEATHER RESEARCH INSTITUTE   (India)

^b Sri Subramaniyaswamy Govt Arts College   (India)

Author keywords

Basis set; Fukui function; Population scheme; Reactivity; Soft soft interaction

Indexed keywords

ANALYTIC METHOD; ARTICLE; ATOM; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PREDICTION; REACTION ANALYSIS;

EID: 0038707544     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0352-z     Document Type: Article

References (64)

1. Parr RG, Pearson RG (1983) J Am Chem Soc 105: 7512
2. Parr RG, Yang W (1984) J Am Chem Soc 106: 4049
3. Yang W, Parr RG, Pucci RJ (1984) Chem Phys 81: 2862
4. Pal S, Chandrakumar KRS (2000) J Am Chem Soc 122: 4145, and references therein
5. (a) Gazquez JL, Mendez F (1994) J Phys Chem 98: 4591;
6. (b) Mendez F, Gazquez JL (1994) J Am Chem Soc 116: 9298
7. Li Y, Evans JNS (1995) J Am Chem Soc 117: 7756
8. Perez P, Simon-Manso Y, Aizman A, Fuentealba P, Contreras R (2000) J Am Chem Soc 122: 4756, and references therein
9. Nguyen LT, Le TN, De Proft F, Chandra AK, Langenaeker W, Nguyen MT, Geerlings P (1999) J Am Chem Soc 121: 5992, and references therein
10. (a) Fukui K (1982) Science 218: 747;
11. (b) Fukui K (1973) Theory of orientation and stereoselection. Springer, Berlin Heidelberg New York, p 134
12. Ayers PW, Levy M (2000) Theor Chem Acc 103: 353
13. Ayers PW, Parr RG (2000) J Am Chem Soc 122: 2010
14. Lee C, Yang W, Parr RG (1988) J Mol Struct 163: 305
15. Sivanesan D, Amutha R, Subramanian V, Nair BU, Ramasami T (1999) Chem Phys Lett 308: 223
16. Sivanesan D, Subramanian V, Nair BU (2001) J Mol Struct 544: 123
17. Krishnamurty S, Pal S (2000) J Phys Chem A 104: 7639
18. (a) Klopman G (ed) (1974) Chemical reactivity and reaction paths. Wiley, New York;
19. (b) Klopman G (1968) J Am Chem Soc 90: 223
20. Berkowitz M (1987) J Am Chem Soc 109: 4823
21. Ayers PW, Parr RG (2001) J Am Chem Soc 123: 2007
22. Ayers PW (2001) Theor Chem Acc 106: 271
23. Chattaraj PK (2001) J Phys Chem A 105: 511, and references therein
24. Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, New York
25. Cedillo A, Chattaraj PK, Parr RG (2000) Int J Quantum Chem 77: 403
26. Pearson RG (1997) Chemical hardness: applications from molecules to solids. Wiley-VCH, Weinheim
27. Mulliken RS (1955) J Chem Phys 23: 1833
28. Politzer P, Mulliken RS (1971) J Chem Phys 55: 5135
29. Reed AE, Weinhold F (1983) J Chem Phys 78: 4066
30. Reed AE, Weinstock RB, Weinhold, F (1985) J Chem Phys 83: 735
31. (a) Bader RFW (1990) Atoms in molecules: a quantum theory. Clarendon, Oxford;
32. (b) Bader RFW (1998) J Phys Chem 102: 7314;
33. Bone RGA, Bader RFW (1996) J Phys Chem 100: 10892
34. Cioslowski J, Nanayakkara A, Challacombe M (1993) Chem Phys Lett 203: 137
35. Cioslowski J, Surjan PR (1992) J Mol Struct 255: 9
36. (a) Murray JS, Sen KD (eds) (1996) Molecular electrostatic potentials: concept and applications. Elsevier, Amsterdam;
37. (b) Hall GG (1985) Adv At Mol Phys 20: 41, and references therein
38. Chirlian LE, Francl MM (1987) J Comput Chem 8: 894
39. Breneman CM, Wiberg KB (1990) J Comput Chem 11: 361
40. Arulmozhiraja S, Kolandaivel P (1997) Mol Phys 90: 55
41. Tapas K, Sannigrahi AB (2000) Indian J Chem Sect A39: 68
42. De Proft F, Martin JML, Geerlings P (1996) Chem Phys Lett 256: 400
43. Parr RG, Donnelly RA, Levy M, Palke WE (1978) J Chem Phys 68: 3801
44. Iczkowski RP, Margrave JL (1961) J Am Chem Soc 83: 3547
45. Yang W, Mortier WJ (1986) J Am Chem Soc 108: 5708
46. Yang W, Parr RG (1985) Proc Natl Acad Sci USA 821: 6723
47. Becke AD (1993) J Chem Phys 98: 5648
48. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith TA, Petersson GA, Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Cioslowski J, Stefanov BB, Nanayakkara A, Challacombe M, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP, Head-Gordon M, Gonzalez C, Pople JA (1995) Gaussian 94W, revision D.3. Gaussian, Pittsburgh, Pa
49. Hirshfeld FL (1977) Theor Chim Acta 44: 129
50. 3. Molecular Simulations Inc, San Diego
51. Roy RK, Pal S, Hirao K (1999) J Chem Phys 110: 8236
52. Ternay AL Jr (1979) Contemporary organic chemistry, 2nd edn. Saunders, Philadelphia, p 683
53. Bachrach SM (1994) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 5. VCH, New York, pp 171-227
54. Wiberg KB, Rablen PR (1993) J Comput Chem 14: 1504
55. Wiberg KB, Bader RFW, Lau CDH (1987) J Am Chem Soc 109: 1001
56. Cioslowski J, Martinov M, Mixon ST (1993) J Phys Chem 97: 10948
57. Nolan EM, Linck RG (2000) J Am Chem Soc 122: 11497
58. Lee MS, Head-Gordon M (2000) Int J Quantum Chem 76: 169
59. Gadre SR, Kulkarni SA, Suresh CH, Shrivastava IH (1994) Chem Phys Lett 239: 273
60. Kulkarni SA (1996) Chem Phys Lett 254: 268
61. Cossio FP, Morao I, Jiao H, Schleyer PvR (1999) J Am Chem Soc 121 6737
62. Chattaraj PK, Schleyer PvR (1994) J Am Chem Soc 116: 1067
63. Petersson GA, Bennett A, Tensfeldt TG, Al-Laham MA, Shirley WA, Mantzaris J (1988) J Chem Phys 89: 2193
64. Roy RK, De Proft F, Geerlings P (1998) J Phys Chem A 102: 7035