On critical points and exchange-related properties of intramolecular bonds between two electronegative atoms

Chemical Physics Letters

Volumn 579, Issue , 2013, Pages 122-126

  Tognetti, Vincent ^a   Joubert, Laurent ^a  

^a UNIVERSITÉ DE ROUEN   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BADER'S ATOMS; BOND CRITICAL POINTS; DESCRIPTORS; ELECTRONEGATIVE ATOMS; EXCHANGE ENERGY; HALOGEN ATOMS; INTRAMOLECULAR BONDS; REDUCED DENSITY GRADIENTS;

PHYSICAL CHEMISTRY;

CHEMISTRY;

EID: 84880327394     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2013.06.006     Document Type: Article

References (32)

1. R.F.W. Bader Atoms in Molecules: A Quantum Theory 1990 Oxford University Press Oxford, U.K.
2. P.L.A. Popelier Atoms in Molecules An Introduction 2000 Pearson Education Harlow
3. J. Poater, M. Solá, and F.M. Bickelhaupt Chem.-Eur. J. 12 2006 2902
4. R.F.W. Bader Chem.-Eur. J. 12 2006 2896
5. R.F.W. Bader, and D.-C. Fang J. Chem. Theory Comput. 1 2005 403
6. R.F.W. Bader J. Phys. Chem. A 113 2009 10391
7. J. Hernández-Trujillo, and C.F. Matta Struct. Chem. 17 2007 849
8. P. Cassam-Chenaï, and D. Jayatilaka Theor. Chem. Acc. 105 2001 213
9. R.F.W. Bader Theor. Chem. Acc. 107 2002 381
10. M. Jabłonski J. Phys. Chem. A 116 2012 3753
11. E. Cerpa, A. Krapp, A. Vela, and G. Merino Chem.-Eur. J. 14 2008 10232
12. P. Dem'yanov, and P. Polestshuk Chem.-Eur. J. 18 2012 4982
13. R.F.W. Bader J. Phys. Chem. A 102 1998 7314
14. V. Tognetti, and L. Joubert J. Chem. Phys. 138 2013 024102
15. A.M. Pendás, M.A. Blanco, and E. Francisco J. Chem. Phys. 120 2004 4581
16. M.A. Blanco, A.M. Pendás, and E. Francisco J. Chem. Theory Comput. 1 2005 1096
17. A.M. Pendás, M.A. Blanco, and E. Francisco J. Chem. Theory Comput. 2 2006 90
18. D. Tiana, E. Francisco, M.A. Blanco, P. Macchi, A. Sironi, and A.M. Pendás J. Chem. Theory Comput. 6 2010 1064
19. A.M. Pendás, E. Francisco, M.A. Blanco, and C. Gatti Chem.-Eur. J. 13 2007 9362
20. M.J. Frisch, G.W. Trucks, and H.B. Schlegel Gaussian 09, Revision B.01 2010 Gaussian, Inc. Wallingford, CT
21. T.A. Keith, AIMAll (Version 11.12.19), aim.tkgristmill.com, 2011.
22. V. Tognetti, L. Joubert, P. Cortona, and C. Adamo J. Phys. Chem. A 113 2009 12322
23. V. Tognetti, L. Joubert, and C. Adamo J. Chem. Phys. 132 2010 211101
24. T.A. Keith, R.F.W. Bader, and Y. Aray Int. J. Quant. Chem. 57 1996 183
25. F. Biegler-König, J. Schonbohm, and D. Bayles J. Comput. Chem. 22 2001 545
26. P. Balanarayan, and S.R. Gadre J. Chem. Phys. 119 2003 5037
27. C.L. Firme, T.F. da Costa, E.T. da Penha, P.M. Esteves, J. Mol. Model., in press, doi:10.1007/s00894-013-1785-0.
28. V. Tognetti, and L. Joubert J. Phys. Chem. A 115 2011 5505
29. V. Tognetti, L. Joubert, R. Raucoules, T. De Bruin, and C. Adamo J. Phys. Chem. A 116 2012 5472
30. E.R. Johnson, S. Keinan, P. Morí-Sánchez, J. Contreras-García, A.J. Cohen, and W. Yang J. Am. Chem. Soc. 132 2010 6498
31. J. Contreras-García, E.R. Johnson, S. Keinan, R. Chaudret, J.-P. Piquemal, D.N. Beratan, and W. Yang J. Chem. Theory Comput. 7 2011 625
32. J.C. Slater The Self-Consistent Field for Molecules and Solids 1974 McGraw-Hill New York