Is my chemical universe localized or delocalized? Is there a future for chemical concepts?

New Journal of Chemistry

Volumn 31, Issue 12, 2007, Pages 2015-2028

  Shaik, Sason ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHEMICAL COMPOUND; ETHYLENE; OXYGEN;

ATOM; CHEMICAL BOND; CHEMICAL COMPOSITION; CHEMICAL PARAMETERS; CHEMICAL REACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; HYBRIDIZATION; PHOTOCHEMISTRY; PRIORITY JOURNAL; QUANTUM CHEMISTRY; REVIEW; SOLID STATE; SPECTROSCOPY; SYNTHESIS;

EID: 36448989656     PISSN: 11440546     EISSN: 13699261     Source Type: Journal    
DOI: 10.1039/b711641c     Document Type: Review

References (148)

1. S. S. Shaik Nouv. J. Chim. 1982 6 159
2. S. S. Shaik R. Bar Nouv. J. Chim. 1984 8 411
3. S. S. Shaik P. C. Hiberty G. Ohanessian J.-M. Lefour Nouv. J. Chim. 1985 9 385
4. C. A. Coulson Rev. Mod. Phys. 1960 32 170
5. R. Hoffmann Angew. Chem., Int. Ed. Engl. 1982 21 711
6. R. Schecter, Cosmology and Language, the Publishing Department of the Israeli Ministry of Defense, Israel, 1999 (in Hebrew). In her book the author discusses the role of a "word" as a creative element of worlds
7. R. Hoffmann S. Shaik P. C. Hiberty Acc. Chem. Res. 2003 36 750
8. R. Hoffmann Synthése 2007 156 321
9. R. Hoffmann Am. Sci. 1988 76 182
10. E. R. Grosholz and R. Hoffmann, in How Symbolic and Iconic Languages Bridge the To Worlds of the Chemist, in Of Minds and Molecules, ed., N. Bhushan, and, S. Rosenfeld,, Oxford University Press, NY, 2000, pp. 230-247
11. G. Frenking A. Krapp J. Comput. Chem. 2007 28 15
12. J. A. Berson, Chemical Discovery and the Logicians' Program - A Problematic Pairing, Wiley-VCH, Weinheim, Germany, 2003
13. W. H. Brock, The Norton History of Chemistry, W. W. Norton & Co., NY, 1993
14. See also, M. Chayut, History of Chemistry, The Publishing Department of the Israeli Ministry of Defense, Israel, 2003, in Hebrew
15. B. T. Sutcliffe Int. J. Quantum Chem. 1996 58 645
16. See for example the discussion on pp. 1674-1675 in vol. 90 of J. Chem. Soc., Faraday Trans., 1994
17. R. S. Muliken J. Chem. Phys. 1965 43 S2
18. R. Hoffmann J. Mol. Struct. (THEOCHEM) 1998 424 1
19. P. Atkins and L. Jones, Chemical Principles, The Quest for Insight, W. H. Freeman and Co., New York, 1999, p. xxiii and 121-122
20. L. Jones and P. Atkins, Chemistry Molecules Matter and Change, W. H. Freeman and Co., New York, 2000, pp. 400-1
21. S. Wolfe Z. Shi Isr. J. Chem. 2000 40 343
22. S. Shaik and P. C. Hiberty, A Chemist's Guide to Valence Bond Theory, Wiley, New York, 2008, ch. 1
23. R. Siegfried, From Elements to Atoms: A History of Chemical Composition, American Philosophical Society, Philadelphia, 2002
24. S. Shaik J. Comput. Chem. 2007 28 51
25. G. Frenking S. Shaik J. Comput. Chem. 2007 28 1
26. G. N. Lewis J. Am. Chem. Soc. 1916 38 762
27. W. B. Jensen J. Chem. Educ. 1984 61 191
28. A. Simoes J. Comput. Chem. 2007 28 63
29. M. J. Nye, From Chemical Philosophy to Theoretical Chemistry, University of California Press, Los Angeles, CA, 1993
30. D. Knight, Ideas in Chemistry: A History of Science, Rutgers University Press, New Braunscwick, NJ, 1992
31. J. A. Berson, Chemical Creativity, Wiley-VCH, Weinheim, 1999
32. P. W. Anderson Science 1972 177 393
33. W. Heitler F. London Z. Phys. 1927 44 455
34. H. Hettema, Quantum Chemistry Classic Scientific Paper, World Scientific, Singapore, 2000, p. 140 (English Translation)
35. L. Pauling Proc. Natl. Acad. Sci. U. S. A. 1928 14 359
36. M. D. Saltzman Bull. Hist. Chem. 1996 19 25
37. L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca, New York, 1939
38. S. G. Brush Stud. Hist. Phil. Sci. 1999 30 21
39. F. Hund Z. Phys. 1931 73 1
40. R. S. Mulliken Chem. Rev. 1931 9 347
41. E. Hückel Z. Phys. 1930 60 423
42. J. E. Lennard-Jones Trans. Faraday Soc. 1929 25 668
43. E. Hückel Z. Phys. 1931 70 204
44. S. Shaik P. C. Hiberty Rev. Comput. Chem. 2004 20 1
45. S. G. Brush Stud. Hist. Phil. Sci. 1999 30 263
46. T. Hager, Force of Nature: The Life of Linus Pauling, Simon and Schuster, New York, 1995, p. 63
47. J. D. Roberts Acc. Chem. Res. 2004 37 417
48. A. Streitwieser Acc. Chem. Res. 2004 37 419
49. P. Laszlo R. Hoffmann Angew. Chem., Int. Ed. 2000 39 123
50. L. E. Orgel J. D. Dunitz Nature 1953 171 121
51. E. Heilbronner and H. Bock, The HMO Model and its Applications, Wiley, New York, 1976
52. C. A. Coulson, Valence, Oxford University Press, London, 1952
53. M. J. S. Dewar, Electronic Theory of Organic Chemistry, Clarendon Press, Oxford, 1949
54. R. B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry, Verlag Chemie, Weinheim, 1971
55. K. Fukui, Theory of Orientation and Stereoselection, Springer-Verlag, Heidelberg, 1972
56. R. J. Gillespie and P. L. A. Popelier, Chemical Bonding and Molecular Geometry, Oxford University Press, London, 2001
57. J. F. Bunnett The Great Carbocation Problem, a foreword to a series of papers on the controversy Acc. Chem. Res. 1983 16 425
58. E. Heilbronner J. Chem. Educ. 1989 66 471
59. J. P. Malrieu N. Guihéry C. J. Calzado C. Angeli J. Comput. Chem. 2007 28 35
60. D. G. Truhlar J. Comput. Chem. 2007 28 73
61. A. Th. Van der Lugt L. J. Oosterhoff J. Am. Chem. Soc. 1969 91 6042
62. J. Michl Top. Curr. Chem. 1974 46 1
63. R. Cimiraglia J. P. Malrieu M. Persco F. Spiegelman J. Phys. B 1985 18 3073
64. G. J. Atchity K. Ruedenberg Theor. Chem. Acc. 1997 97 47
65. H. Nakamura D. G. Truhlar J. Chem. Phys. 2001 115 1010353
66. M. A. Robb M. Garavelli M. Olivucci F. Bernardi Rev. Comput. Chem. 2000 15 87
67. R. A. Marcus Angew. Chem., Int. Ed. Engl. 1993 32 1111
68. B. O. Roos A. C. Borin L. Gagliardi Angew. Chem., Int. Ed. 2007 46 1469
69. M. Brynda L. Gagliardi P.-O. Widmark P. P. Power B. O. Roos Angew. Chem., Int. Ed. 2006 45 3804
70. G. Frenking R. Toner Nature 2007 446 276
71. F. Weinhold C. Landis Science 2007 316 61
72. E. D. Glendening F. Weinhold J. Comput. Chem. 1998 19 593 610
73. F. Weinhold and C. Landis, Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective, Cambridge University Press, Cambridge, 2005
74. H. Hirao Chem. Phys. Lett. 2007 443 141
75. S. Shaik A. Shurki Angew. Chem., Int. Ed. 1999 38 586
76. S. Shaik D. Danovich B. Silvi D. Lauvergnat P. C. Hiberty Chem.-Eur. J. 2005 11 6358
77. S. Braun-Sand M. H. M. Olsson A. Warshel Adv. Phys. Org. Chem. 2005 40 201
78. R. Stowaser R. Hoffmann J. Am. Chem. Soc. 1999 121 3414
79. F. Lechermann A. Georges S. Biermann M. Posternak A. Yamasaki O. K. Andersen Phys. Rev. B 2006 74 125120
80. R. F. W. Bader T. T. Nguyen-Dang Adv. Quantum Chem. 1981 14 63
81. B. Silvi A. Savin Nature 1994 371 683
82. B. Silvi J. Phys. Chem. A 2003 107 3081
83. L. Pauling J. Am. Chem. Soc. 1931 53 1367
84. J. C. Slater Phys. Rev. 1931 37 481
85. J. H. van Vleck A. Sherman Rev. Mod. Phys. 1935 7 167
86. J. C. Slater Phys. Rev. 1931 41 255
87. B. S. Park, In the Context of Pedagogy: Teaching Strategy and Theory Change in Quantum Chemistry in Pedagogy and the Practice of Science, ed., D. Kaiser. MIT Press,, Boston, MA, 2005, pp. 287-319
88. C. Edmiston K. Ruendenberg Rev. Mol. Phys. 1963 35 457
89. S. F. Boys, in Quantum Theory of Atoms, Molecules, and the Solid State, ed., P. O. Löwdin,, Academic Press, New York, 1968, p. 253
90. W. A. Goddard III L. B. Harding Annu. Rev. Phys. Chem. 1978 29 363
91. M. Elian R. Hoffmann Inorg. Chem. 1975 14 1058
92. See, for example: T. A. Albright, J. K. Burdett and M. H. Whangbo, Orbital Interactions in Chemistry, Wiley, NY, 1985
93. Y. Jean and F. Volatron, Les Orbitales Moleculaires En Chimie, McGraw Hill, Paris, 1991
94. R. S. Mulliken J. Chem. Phys. 1939 7 339
95. K. Kitaura K. Morokuma Int. J. Quantum Chem. 1976 10 325
96. T. Ziegler A. Rauk Theor. Chim. Acta 1977 46 1
97. F. M. Bickelhaupt E. J. Baerends Rev. Comput. Chem. 2000 15 1
98. A. Kovacs C. Esterhuysen G. Frenking Chem.-Eur. J. 2005 11 1813
99. Y. Mo L. Song W. Wu Q. Zhang J. Am. Chem. Soc. 2004 126 3974
100. L. Song Y. Mo Q. Zhang W. Wu J. Comput. Chem. 2005 26 514
101. J. Li and R. McWeeny, VB2000: An Ab initio Valence Bond Program Based on Product Function Method and the Algebrant Algorithm, 2000
102. J. H. van Lenthe, F. Dijkstra and W. A. Havenith, in TURTLE - A Gradient VBSCF Program Theory and Studies of Aromaticity in Valence Bond Theory, ed., D. L. Cooper,, Elsevier, Amsterdam, 2002, pp. 79-116
103. R. W. Fessenden R. H. Schuler J. Chem. Phys. 1963 39 2147
104. W. T. Borden, in Encyclopedia of Computational Chemistry, ed., P. V. R. Schleyer,,, N. L. Allinger,,, T. Clark,,, J. Gasteiger,,, P. A. Kollman,,, H. F. Schaefer III, and, P. R. Schreiner,, Wiley, Chichester, 1998, vol. 1, p. 708
105. D. Maynau M. Said J. P. Malrieu J. Am. Chem. Soc. 1983 105 5244
106. Y. Luo L. Song W. Wu D. Danovich S. Shaik ChemPhysChem 2004 5 515
107. P. C. Hiberty C. Leforestier J. Am. Chem. Soc. 1978 100 2012
108. P. C. Hiberty Isr. J. Chem. 1983 23 10
109. R. Huisgen J. Org. Chem. 1976 41 403
110. O. Eisenstein N. T. Anh Tetrahedron Lett. 1971 1191
111. R. Sustmann Tetrahedron Lett. 1971 2721
112. R. A. Firestone J. Org. Chem. 1968 33 2285
113. D. L. Cooper, P. B. Karadakov and T. Thorsteinsson, in Valence Bond Theory, ed., D. L. Cooper,, Elsevier, Amsterdam, 2002, pp. 41-53
114. K. Hirao H. Nakano K. Nakayama Int. J. Quantum Chem. 1998 66 157
115. S. S. Shaik J. Am. Chem. Soc. 1981 103 3692
116. S. S. Shaik A. Pross J. Am. Chem. Soc. 1982 104 2708
117. M. G. Evans Trans. Faraday Soc. 1939 35 824
118. S. S. Shaik, in A Qualitative Valence Bond Model for Organic Reactions in New Theoretical Concepts for Understanding Organic Reactions, ed., J. Bertran, and, I. G. Csizmadia,, NATO ASI Series, C267, Kluwer Academic Publ., 1989, pp. 165-217
119. S. Shaik A. C. Reddy J. Chem. Soc., Faraday Trans. 1994 90 1631
120. Y. Mo J. Gao J. Phys. Chem. A 2000 104 3012
121. H. Nakamura D. G. Truhlar J. Chem. Phys. 2002 117 5576
122. M. W. Schmidt M. S. Gordon Annu. Rev. Phys. Chem. 1998 49 233
123. D. Moran A. C. Simmonett F. E. Leach III W. D. Allen P. v. R. Schleyer H. F. Schafer III J. Am. Chem. Soc. 2006 128 9342
124. J. M. L. Martin P. R. Taylor T. L. Lee Chem. Phys. Lett. 1997 275 414
125. P. Piecuch S. A. Kucharski K. Kowalski Chem. Phys. Lett. 2001 344 176
126. C. D. Sherrill P. Piecuch J. Chem. Phys. 2005 122 124104
127. P. R. T. Schipper O. V. Gritsenko E. J. Baerends Theor. Chem. Acc. 1998 99 329
128. S. Grimme M. Steinetz M. Korth J. Chem. Theor. Comput. 2007 3 42
129. P. R. Schreiner A. A. Fokin R. A. Pascal, Jr A. de Meijere Org. Lett. 2006 8 3635
130. J. N. Harvey Struct. Bonding 2004 112 151
131. F. Neese JBIC, J. Biol. Inorg. Chem. 2006 11 702
132. Y. Zhao D. G. Truhlar J. Phys. Chem. A 2005 109 5656
133. J. Zheng Y. Zhao D. G. Truhlar J. Phys. Chem. A 2007 111 4632
134. See, for example, good performance on spin states in heme systems
135. J. C. Schöneboom F. Neese W. Thiel J. Am. Chem. Soc. 2005 127 5840
136. M.-S. Liao J. D. Watts M.-J. Huang J. Comput. Chem. 2006 27 1577
137. P. E. M. Siegbahn JBIC, J. Biol. Inorg. Chem. 2006 11 695
138. R. Hoffmann Am. Sci. 2003 91 9
139. F. Ogliaro S. Cohen S. P de Visser S. Shaik J. Am. Chem. Soc. 2000 128 12892
140. J. Ribas-Arino J. J. Novoa Chem. Commun. 2007 3160
141. M. Schütz H.-J. Werner Chem. Phys. Lett. 2000 318 370
142. Fodorov D. G. K. Kitaura H. Li J. H. Jensen M. S. Gordon J. Comput. Chem. 2006 27 976
143. K. Kitaura E. Ikeo T. Asada T. Nakano M. Uebayasi Chem. Phys. Lett. 1999 313 701
144. L. N. Appelhans D. Zuccaccia A. Kovacecevic A. R. Chianese J. R. Miecznikowski A. Macchioni E. Clot O. Eisenstein R. H. Crabtree J. Am. Chem. Soc. 2005 127 16299
145. J. C. Schöneboom W. Thiel J. Phys. Chem. B 2004 108 7468
146. E. Derat S. Shaik C. Rovira P. Vidossic M. A. Priesto J. Am. Chem. Soc. 2007 129 6346
147. R. Car M. Parrinello M. Phys. Rev. Lett. 1985 55 2471
148. C. Seife Science 2001 292 1471