Intermolecular reactivity through the generalized philicity concept

Chemical Physics Letters

Volumn 394, Issue 4-6, 2004, Pages 225-230

  Parthasarathi, R ^a   Padmanabhan, J ^b   Elango, M ^a   Subramanian, V ^a   Chattaraj, P K ^c  

^a CENTRAL LEATHER RESEARCH INSTITUTE   (India)

^b LN Government College   (India)

^c INDIAN INSTITUTE OF TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTIC METHOD; ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ELECTRIC ACTIVITY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PREDICTION; SURFACE PROPERTY;

EID: 4143079520     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.07.002     Document Type: Article

References (32)

1. R.G. Parr, and W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press Oxford
2. R.G. Pearson Chemical Hardness - Applications from Molecules to Solids 1997 VCH-Wiley Weinheim
3. H. Chermette J. Comp. Chem. 20 1999 129
4. P. Geerlings, F. De Proft, and W. Langenaeker Chem. Rev. 103 2003 1793
5. R.G. Parr, L.V. Szentpaly, and S. Liu J. Am. Chem. Soc. 121 1999 1922
6. W. Yang, and R.G. Parr Proc. Natl. Acad. Sci. USA 82 1985 6723
7. W. Yang, and W.J. Mortier J. Am. Chem. Soc. 108 1986 5708
8. C. Lee, W. Yang, and R.G. Parr J. Mol. Struct. (Theochem) 163 1988 305
9. J. Korchowiec, and R.F. Nalewajski Int. J. Quantum Chem. 44 1992 1027
10. F. De Proft, W. Langenaeker, and P. Geerlings J. Phys. Chem. 97 1993 1826
11. F. De Proft, K. Choho, S. Amira, and P. Geerlings J. Phys. Chem. 98 1994 5227
12. W. Langenaeker, F. De Proft, and P. Geerlings J. Mol. Struct. (Theochem) 362 1996 175
13. F. De Proft, M.L.J. Martin, and P. Geerlings Chem. Phys. Lett. 256 1996 400
14. R.K. Roy, S. Krishnamurti, P. Geerlings, and S. Pal J. Phys. Chem. A 102 1998 3746
15. R.R. Contreras, P. Fuentealba, M. Galván, and P. Pérez Chem. Phys. Lett. 304 1999 405
16. R.K. Roy, S. Pal, and K. Hirao J. Chem. Phys. 110 1999 8236
17. R.K. Roy, S. Pal, and K. Hirao J. Chem. Phys. 117 2000 1372
18. S. Krishnamurti, and S. Pal J. Phys. Chem. A 104 2000 7639
19. P. Thanikaivelan, J. Padmanabhan, V. Subramanian, and T. Ramasami Theor. Chem. Acc. 107 2002 326
20. P.K. Chattaraj, B. Maiti, and U. Sarkar J. Phys. Chem. A 107 2003 4973
21. R. Parthasarathi, J. Padmanabhan, V. Subramanian, U. Sarkar, B. Maiti, and P.K. Chattaraj Internet Electron. J. Mol. Des. 2 2003 798
22. R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, and P.K. Chattaraj J. Phys. Chem. A 107 2003 10346
23. L. Meneses, W. Tiznado, R.R. Contreras, and P. Fuentealba Chem. Phys. Lett. 383 2004 181
24. R. Parthasarathi, J. Padmanabhan, V. Subramanian, B. Maiti, and P.K. Chattaraj Curr. Sci. 86 2004 535
25. R.K. Roy J. Phys. Chem. A 108 2004 4934
26. P.K. Chattaraj, U. Sarkar, Internet Electron. J. Mol. Des., Proceedings of the IECMD (in press)
27. P.K. Chattaraj, U. Sarkar, R. Parthasarathi, V. Subramanian, Int. J. Quant. Chem., Proceedings of the DFT conference held at Brussels, Belgium (in press)
28. M.J. Frisch Gaussian 98, Revision A.5 1998 Gaussian Inc. Pittsburgh, PA
29. F.L. Hirshfeld Theor. Chim. Acta 44 1977 129
30. 3, Accelrys, Inc. San Diego, CA
31. J. March Advanced Organic Chemistry: Reactions, Mechanisms and Structure 1998 Wiley New York
32. F.A. Carey, and R.J. Sundberg Advanced Organic Chemistry, Part A: Structure and Mechanisms fourth edn. 2000 Kluwer Academic/Plenum Publishers New York