The topological analysis of the electron localization function. A key for a position space representation of chemical bonds

Monatshefte fur Chemie

Volumn 136, Issue 6, 2005, Pages 855-879

  Silvi, Bernard ^a   Fourré, Isabelle ^a   Alikhani, Mohammad E ^b  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

Bonding; Electronic structure; Localization function; Topological analysis

Indexed keywords

CHEMICAL BINDING; CHEMICAL BOND; CHEMICAL STRUCTURE; ELECTRON; ELECTRON TRANSPORT; GEOMETRY; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; PARTITION COEFFICIENT; QUANTITATIVE ANALYSIS; QUANTUM CHEMISTRY; QUANTUM MECHANICS; REVIEW; STRUCTURE ANALYSIS;

EID: 21144440757     PISSN: 00269247     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00706-005-0297-8     Document Type: Review

References (112)

1. Thom R (1972) Stabilité Structurelle et Morphogénè se. Intereditions, Paris
2. Lewis GN (1966) Valence and the Structure of Atoms and Molecules. Dover, New York
3. Pauling L (1948) The Nature of the Chemical Bond. Cornell University Press, Ithaca
4. Gillespie RJ, Nyholm RS (1957) Quart Rev Chem Soc 11: 339
5. Gillespie RJ (1972) Molecular Geometry. Van Nostrand Reinhold, London
6. Gillespie RJ, Hargittai I (1991) The VSEPR Model of Molecular Geometry. Allyn and Bacon, Boston
7. Gillespie RJ (1991) Chem Soc Rev 21: 59
8. Gillespie RJ, Robinson EA (1996) Angew Chem Int Ed Engl 35: 495
9. Gillespie RJ, Popelier PLA (2001) Chemical Bonding and Molecular Geometry. Oxford University Press, Oxford
10. Malrieu JP, Maynau D (1978) J Chim Phys 75: 31
11. Kutzelnigg W (2000) Theor Chem Acc 103: 182
12. Dirac PAM (1929) Proc Roy Soc A 123: 714
13. Heitler W, London F (1927) Z Physik 44: 455
14. Condon EU (1927) Proc Nat Acad Sci 13: 466
15. Pauling L (December 1954) Modern Structural Chemistry. Nobel Lecture
16. Hoffmann R, Shaik S, Hiberty PC (2003) Acc Chem Res 36: 750
17. Coulson CA (1952) Valence. Clarendon, Oxford
18. James HM, Coolidge AS (1933) J Chem Phys 1: 825
19. Hohenberg P, Kohn W (1964) Phys Rev 136: B864
20. Frisch MJ, Trucks GW, Head-Gordon M, Gill PMW, Wong MW, Foresman JB, Johnson BG, Schlegel HB, Robb MA, Replogle ES, Gomperts R, Andres JL, Raghavachari K, Binkley JS, Gonzalez C, Martin RL, Fox DJ, Defrees DJ, Baker J, Stewart JJP, Pople JA (1992) Gaussian 92, Revision B. Gaussian Inc., Pittsburgh, PA
21. Geerlings P, De Proft F, Langenaeker W (2003) Chem Rev 103: 1793
22. Hammond BL Jr WAL, Reynolds PJ (1994) Monte Carlo Methods in Ab Initio Quantum Chemistry. World Scientific, Singapore, World Scientific Lecture and Course Notes in Chemistry, vol 1
23. Daudel R (1957) Les Fondements de la Chimie Théorique. Gauthier-Villars, Paris
24. Daudel R (1971) In: Daudel R, Pullman A (eds) Aspects de la Chimie quantique Contemporaine. Editions du Centre National de la Recherche Scientifique, Paris, p 70
25. Aslangul C, Constanciel R, Daudel R, Kottis P (1972) In: Löwdin PO (ed) Advances in Quantum Chemistry. Academic Press, New York, vol 6, pp 93-141
26. Daudel R (1974) Quantum Theory of The Chemical Bond. Reidel, Dordrecht
27. Daudel R (1992) In: Encyclopedia of Physical Science and Technology. Academic Press, New York, vol 13, pp 629-640
28. Shannon CE, Weaver W (1949) The Mathematical Theory of Communication. The University of Illinois Press, Urbana
29. Abraham RH, Shaw CD (1992) Dynamics: The Geometry of Behavior. Addison Wesley
30. Abraham RH, Marsden JE (1994) Foundations of Mechanics. Addison Wesley
31. Bader RFW (1990) Atoms in Molecules: A Quantum Theory. Oxford Univ Press, Oxford
32. Becke AD, Edgecombe KE (1990) J Chem Phys 92: 5397
33. Häussermann U, Wengert S, Nesper R (1994) Angew Chem Int Ed Engl 33: 2073
34. Silvi B, Savin A (1994) Nature 371: 683
35. Lewis GN (1916) J Am Chem Soc 38: 762
36. Diner S, Claverie P (1976) In: Chalvet O, Daudel R, Diner S, Malrieu JP (eds) Localization and Delocalization in Quantum Chemistry. Reidel, Dordrecht, vol II, pp 395-448
37. Silvi B (2004) Phys Chem Chem Phys 6: 256
38. Lepetit C, Silvi B, Chauvin R (2003) J Phys Chem A 107: 464
39. Savin A, Becke AD, Flad J, Nesper R, Preuss H, von Schnering HG (1991) Angew Chem Int Ed Engl 30: 409
40. Savin A, Jepsen O, Flad J, Andersen OK, Preuss H, von Schnering HG (1992) Angew Chem Int Ed Engl 31: 187
41. Savin A, Nesper R, Wengert S, Fässler TF (1997) Angew Chem Int Ed Engl 36: 1809
42. Silvi B (2003) J Phys Chem A 107: 3081
43. Häussermann U, Wengert S, Nesper R (1994) Angew Chem Int Ed Engl 33: 2069
44. Krokidis X, Noury S, Silvi B (1997) J Phys Chem A 101: 7277
45. Savin A, Silvi B, Colonna F (1996) Can J Chem 74: 1088
46. Calatayud M, Andrés J, Beltrán A, Silvi B (2001) Theoret Chem Acc 105: 299
47. Cremer D, Kraka E (1984) Angew Chem Int Ed Engl 23: 627
48. Cremer D, Kraka E (1983) Croat Chem Acta 57: 1259
49. Bianchi R, Gervasio G, Marabello D (2000) Inorg Chem 39: 2360
50. Bader RFW, Stephens ME (1975) J Am Chem Soc 97: 7391
51. Cioslowski J, Mixon ST (1991) J Am Chem Soc 113: 4142
52. Ángyán JG, Loos M, Mayer I (1994) J Phys Chem 98: 5244
53. Fradera X, Austen MA, Bader RFW (1998) J Phys Chem A 103: 304
54. Fradera X, Poater J, Simon S, Duran M, Solá M (2002) Theor Chem Acc 108: 214
55. Poater J, Solá M, Duran M, Fradera X (2002) Theor Chem Acc 107: 362
56. Chesnut DB (2001) Chem Phys 271: 9
57. Fuster F, Silvi B (2000) Theoret Chem Acc 104: 13
58. Kutzelnigg W (1984) Angew Chem Int Ed Engl 23: 272
59. Grützmacher H, Fässler TF (2000) Chem Eur J 6: 2317
60. Chesnut DB (2002) Heteroatom Chem 13: 53
61. Pilmé J, Silvi B, Alikhani M (2003) J Phys Chem A 107: 4506
62. Pitzer KS (1946) J Am Chem Soc 67: 1126
63. Silvi B (2002) J Mol Struct 1659
64. Brookhart M, Green M, Wong LL (1999) Prog Inorg Chem 36: 1
65. Hoffman R, Alder R, Wilcox CF Jr (1970) J Am Chem Soc 92: 4992
66. Erker G, Zwettler R, Krüger C, Noe R, Werner S (1990) J Am Chem Soc 112: 9620
67. Molina Molina J, Dobado J (2001) Theor Chem Acc 105: 328
68. Choukroun R, Donnadieu B, Zhao JS, Cassoux P, Lepetit C, Silvi B (2000) Organometallics 19: 1901
69. Silvi B, Gatti C (2000) J Phys Chem A 104: 947
70. Li M, Goddard III WA (1989) Phys Rev B40: 12155
71. Fourré I, Silvi B, Sevin A, Chevreau H (2002) J Phys Chem A 106: 2561
72. Cotton FA, Feng X (1997) J Am Chem Soc 119: 7514
73. Cotton FA, Feng X (1998) J Am Chem Soc 120: 3387
74. Demachy I, Lledos A, Jean Y (1999) Inorg Chem 38: 5443
75. Llusar R, Beltrán A, Andrés J, Fuster F, Silvi B (2001) J Phys Chem A 105: 9460
76. Llusar R, Beltrán A, Andrés J, Noury S, Silvi B (1999) J Comput Chem 20: 1517
77. Shaik S, Maitre P, Sini G, Hiberty PC (1992) J Am Chem Soc 114: 7861
78. Beltrán A, Andrés J, Noury S, Silvi B (1999) J Phys Chem A 103: 3078
79. Chesnut DB (2000) J Phys Chem A 104: 11644
80. Noury S, Silvi B, Gillespie RG (2002) Inorg Chem 41: 2164
81. Gillespie RJ, Noury S, Pilmé J, Silvi B (2004) Inorg Chem 43: 3248
82. Fuster F, Silvi B (2000) Chem Phys 252: 279
83. Fuster F, Sevin A, Silvi B (2000) J Phys Chem A 104: 852
84. Fuster F, Sevin A, Silvi B (2000) J Comput Chem 21: 509
85. Silvi B, Fuster F, Kryachko E, Tishchenko O, Nguyen MT (2002) Molec Phys 100: 1659
86. Chesnut DB, Bartolotti LJ (2000) Chem Phys 253: 1
87. Chesnut DB, Bartolotti LJ (2000) Chem Phys 257: 171
88. Santos JC, Tiznado W, Contreras R, Fuentealba P (2004) J Chem Phys 120: 1670
89. Krokidis X, Goncalves V, Savin A, Silvi B (1998) J Phys Chem A 102: 5065
90. Krokidis X, Vuilleumier R, Borgis D, Silvi B (1999) Molec Phys 96: 265
91. Alikhani ME, Silvi B (2004) J Mol Struct 706: 3
92. Krokidis X, Bernard Silvi B, Sevin A (1998) New J Chem 22: 1341
93. Krokidis X, Silvi B, Alikhani ME (1998) Chem Phys Lett 292: 35
94. Michelini MC, Sicilia E, Russo N, Alikhani ME, Silvi B (2003) J Phys Chem A 107: 4862
95. del Carmen Michelini M, Russo N, Alikhani ME, Silvi B (2004) J Comp Chem 25: 1647
96. Berski S, Andrés J, Silvi B, Domingo L (2003) J Phys Chem A 107: 6014
97. Polo V, Andres J, Castillo R, Berski S, Silvi B (2004) Chem Eur J (in press)
98. Becke AD (1993) J Chem Phys 98: 5648
99. Becke AD (1988) Phys Rev A38: 3098
100. Lee C, Yang Y, Parr RG (1988) Phys Rev B37: 785
101. Miechlich B, Savin A, Stoll H, Preuss H (1989) Chem Phys Lett 157: 200
102. Frisch MJ et al. (1998) Gaussian 98, Revision A.9. Gaussian Inc, Pittsburgh, PA
103. Wachters AJH (1970) J Chem Phys 52: 1033
104. Clark T, Chandrasekhar J, Spitznagel GW, von Ragué Schleyer P (1983) J Comput Chem 4: 294
105. Frisch MJ, Pople JA, Binkley JS (1984) J Chem Phys 80: 3265
106. MacLean AD, Chandler GS (1980) J Chem Phys 72: 5639
107. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72: 650
108. Saunders VR, Dovesi R, Roetti C, Causà M, Harrison NM, Orlando R, Zicovitch-Wilson CM (1998) CRYSTAL98, User's manual
109. Gatti C (1998) Topond98 manual
110. Noury S, Krokidis X, Fuster F, Silvi B (1997) Topmod package
111. Noury S, Krokidis X, Fuster F, Silvi B (1999) Comput in Chem 23: 597
112. Template Graphics Software (2002) Amira 3.0. TGS Inc., San Diego, CA