On the complementarity of comprehensive decomposition analysis of stabilization energy (CDASE) - Scheme and supermolecular approach

Chemical Physics

Volumn 394, Issue 1, 2012, Pages 29-35

  Sarmah, Amrit ^a   Saha, Soumen ^a   Bagaria, Priyanka ^a   Roy, Ram Kinkar ^a  

^a BIRLA INSTITUTE OF TECHNOLOGY AND SCIENCE   (India)

Author keywords

CDASE scheme; H bonded complex; Interaction energy; Internal assistance; Reactivity descriptors; Stabilization energy

Indexed keywords

EID: 84856289671     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2011.12.010     Document Type: Article

References (79)

1. R.G. Parr, and W. Yang Density-Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
2. R.G. Parr, and W. Yang Annu. Rev. Phys. Chem. 46 1995 701
3. W. Kohn, A.D. Becke, and R.G. Parr J. Phys. Chem. 100 1996 12974
4. H. Chermette J. Comput. Chem. 20 1999 129
5. W. Koch, and M. Holthausen A Chemist's Guide to Density Functional Theory 2000 Wiley-VCH Weinheim
6. P. Geerlings, F. De Proft, and W. Langenaeker Chem. Rev. 103 2003 1793
7. P.W. Ayers, J.S.M. Anderson, and L. Bartolotti Int. J. Quant. Chem. 101 2005 520
8. R.K. Roy, and S. Saha Annu. Rep. Prog. Chem. Sect. C 106 2010 118
9. R.G. Parr, and R.G. Pearson J. Am. Chem. Soc. 105 1983 7512
10. R.G. Parr, and W. Yang J. Am. Chem. Soc. 106 1984 4049
11. S.K. Ghosh, and M. Berkowitz J. Chem. Phys. 83 1985 2976
12. W. Langenaeker, F. De Proft, and P. Geerlings J. Phys. Chem. 99 1995 6424
13. P.K. Chattaraj, D.R. Roy, and P. Geerlings Theor. Chem. Acc. 18 2007 923
14. R.G. Parr, and W. Yang Proc. Natl. Acad. Sci. USA 82 1985 6723
15. W. Yang, and W.J. Mortier J. Am. Chem. Soc. 108 1986 5708
16. M.K. Harbola, P.K. Chattaraj, and R.G. Parr Isr. J. Chem. 31 1991 395
17. R.K. Roy, S. Krishnamurti, P. Geerlings, and S. Pal J. Phys. Chem. A 102 1998 3746
18. R.K. Roy, and F. De Proft J. Phys. Chem. A 102 1998 7035
19. N. Russo, M. Toscano, A. Grand, and T. Mineva J. Phys. Chem. A 104 2000 4017
20. S. Krishnamurty, and S. Pal J. Phys. Chem. A 104 2000 7639
21. T. Mineva, V. Parvanov, I. Petrov, N. Neshev, and N. Russo J. Phys. Chem. A 105 2001 1959
22. P. Perez, A. Toro-Labbe, A. Aizman, and R. Contreras J. Org. Chem. 67 2002 4747
23. P.K. Chattaraj, B. Maiti, and U. Sarkar J. Phys. Chem. A 107 2003 4973
24. P.K. Chattaraj, and D.R. Roy Chem. Rev. 107 2007 PR46
25. P.K. Chattaraj, and S. Giri Annu. Rep. Prog. Chem. Sect. C 105 2009 13
26. S. Saha, and R.K. Roy J. Phys. Chem. B 111 2007 9664
27. S. Saha, and R.K. Roy J. Phys. Chem. B 112 2008 1884
28. S. Saha, and R.K. Roy Phys. Chem. Chem. Phys. 10 2008 5591
29. S. Janssens, A. Borgoo, C.V. Alsenoy, and P. Geerlings J. Phys. Chem. A 112 2008 10560
30. A. Borgoo, P. Jaque, A. Toro-Labbe, C.V. Alsenoy, and P. Geerlings Phys. Chem. Chem. Phys. 11 2009 476
31. P. Jaque, A. Toro-Labbe, P. Geerlings, and F. De Proft J. Phys. Chem. A 113 2009 332
32. S. Pal, and K.R.S. Chandrakumar J. Am. Chem. Soc. 122 2000 4145
33. K.R.S. Chandrakumar, and S. Pal J. Phys. Chem. A 106 2002 5737
34. A. Tanwar, B. Bagchi, and S. Pal J. Chem. Phys. 125 2006 214304 1
35. R. Kar, K.R.S. Chandrakumar, and S. Pal J. Phys. Chem. A 111 2007 375
36. R. Kar, S. Pal, in: P.K. Chattaraj (Ed.), Chemical Reactivity Theory: A Density Functional View, CRC Press, 2009.
37. L.T. Nguyen, A.K. Chandra, F. De Proft, T. Uchimaru, M.T. Nguyen, and P. Geerlings J. Org. Chem. 66 2001 6096
38. A.K. Chandra, and M.T. Nguyen J. Comput. Chem. 19 1998 195
39. A.K. Chandra, P. Geerlings, and M.T. Nguyen J. Org. Chem. 62 1997 6417
40. D. Sengupta, A.K. Chandra, and M.T. Nguyen J. Org. Chem. 62 1997 6404
41. R.K. Roy J. Phys. Chem. A 108 2004 4934
42. R.K. Roy, V. Usha, J. Paulovic, and K. Hirao J. Phys. Chem. A 109 2006 4601
43. R.K. Roy, V. Usha, B.K. Patel, and K. Hirao J. Comput. Chem. 27 2006 773
44. R.K. Roy, P. Bagaria, S. Naik, V. Kavala, and B.K. Patel J. Phys. Chem. A 110 2006 2181
45. P. Bagaria, and R.K. Roy J. Phys. Chem. A 112 2008 97
46. R.G. Parr, R.A. Donnelly, M. Levy, and W.E. Palke J. Chem. Phys. 68 1978 3801
47. R.S. Mulliken J. Chem. Phys. 2 1934 782
48. A.T. Maynard, M. Huang, W.G. Rice, and D.G. Covell Proc. Natl. Acad. Sci. USA 95 1998 11578
49. R.G. Parr, von L. Szentpaly, and S. Liu J. Am. Chem. Soc. 121 1999 1922
50. P.W. Ayers, and R.G. Parr J. Am. Chem. Soc. 123 2001 2007
51. P. Jaramillo, P. Perez, R. Contreras, W. Tiznadoand, and P. Fuentealba J. Phys. Chem. A 110 2006 8181
52. P. Jaramillo, P. Fuentealba, and P. Perez Chem. Phys. Lett. 427 2006 421
53. A. Cedillo, R. Contreras, M. Galvan, A. Aizman, J. Andres, and V.S. Safont J. Phys. Chem. A 111 2007 2442
54. F. De Vleeschouwer, V.Van. Speybroeck, M. Waroquier, P. Geerlings, and F. De Proft Org. Lett. 9 2007 2721
55. P. Perez, L.R. Domingo, M. Duque-Norena, and E. Chamorro THEOCHEM 895 2009 86
56. P.W. Ayers, J.S.M. Anderson, J.I. Rodriguez, and Z. Jawed Phys. Chem. Chem. Phys. 7 2005 1918
57. P.R. Campodonico, C. Perez, M. Aliaga, M. Gazitua, and R. Contreras Chem. Phys. Lett. 447 2007 375
58. P. Bagaria, S. Saha, S. Murru, V. Kavala, B.K. Patel, and R.K. Roy Phys. Chem. Chem. Phys. 11 2009 8306
59. S. Saha, R.K. Roy, and S. Pal Phys. Chem. Chem. Phys. 12 2010 9328
60. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553
61. S. Simon, M. Duran, and J.J. Dannenberg J. Chem. Phys. 105 1996 11204
62. T.A. Koopmans Physica 1 1933 104
63. © 1986-1999 Cambridge Soft Corporation.
64. C.C. Roothan Rev. Mod. Phys. 23 1951 69
65. J.A. Pople, and R.K. Nesbet J. Chem. Phys. 22 1954 571
66. R. McWeeny, and G. Dierksen J. Chem. Phys. 49 1968 4852
67. C. Møller, and M.S. Plesset Phys. Rev. 46 1934 618
68. G.A. Peterson, and M.A. Al-Laham J. Chem. Phys. 94 1991 6081
69. W.J. Hehre, R.F. Stewart, and J.A. Pople J. Chem. Phys. 68 1969 2657
70. G.A. Peterson, A. Bennett, T.G. Tensfeldt, M.A. Al-Laham, W.A. Shirley, and J. Mantzaris J. Chem. Phys. 89 1988 2193
71. R. Ditchfield, W.J. Hehre, and J.A. Pople J. Chem. Phys. 54 1971 724
72. M.J. Frisch et al., GAUSSIAN 03, Revision E.01, Gaussian, Inc., 340 Quinnipiac St., Bldg. 40, Wallingford, CT 06492.
73. R.N. Rai, and C.W. Lan J. Mater. Res. 17 2002 1587
74. R.S. Mulliken J. Chem. Phys. 23 1955 1833
75. A.E. Reed, R.B. Weinstock, and F.J. Weinhold J. Chem. Phys. 83 1985 735
76. R.F. Nalewajski J. Am. Chem. Soc. 106 1984 944
77. G.L. Gazquez Structure and Bonding 1993 Springer-Verlag Berlin
78. P.W. Ayers, R.G. Parr, and R.G. Pearson J. Chem. Phys. 124 2006 194107
79. P.W. Ayers Faraday Discuss. 135 2007 161