On the unusual weak intramolecular C⋯C interactions in Ru 3(CO) 12: A case of bond path artifacts introduced by the multipole model?

Journal of Physical Chemistry A

Volumn 116, Issue 1, 2012, Pages 738-746

  Farrugia, Louis J ^a   Senn, Hans Martin ^a  

^a UNIVERSITY OF GLASGOW   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BOND PATHS; CARBONYL LIGAND; DFT CALCULATION; DISPERSION EFFECT; ELECTRON DENSITIES; EXPERIMENTAL CHARGE DENSITY; EXPERIMENTAL DATA; GASPHASE; HANSEN-COPPENS MULTIPOLE MODEL; MODEL DENSITY; MOLECULAR GRAPHS; MULTIPOLES; NONRELATIVISTIC; SPURIOUS FEATURES; STATIC STRUCTURE FACTORS; STRUCTURE FACTORS; WEAK INTERACTIONS;

CARRIER CONCENTRATION; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT;

LIGANDS;

EID: 84855832515     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2100039     Document Type: Article

References (120)

1. Summerville, R. H.; Hoffmann, R. J. Am. Chem. Soc. 1979, 79, 1501
2. Heijser, W.; Baerends, E. J.; Ros, P. Faraday Symp. 1980, 14, 211
3. Bauschlicher, C. W. J. Chem. Phys. 1986, 84, 872
4. Rosa, A.; Baerends, E. New J. Chem. 1991, 15, 815
5. Bo, C.; Sarasa, J.-P.; Poblet, J.-M. J. Phys. Chem. 1993, 97, 6362
6. Reinhold, J.; Hunstock, E.; Mealli, C. New J. Chem. 1994, 18, 465
7. Reinhold, J.; Kluge, O.; Mealli, C. Inorg. Chem. 2007, 46, 7142
8. Ponec, R.; Cooper, D. L. Faraday Discuss. 2007, 135, 31
9. Ponec, R.; Lendvay, G.; Chaves, J. J. Comput. Chem. 2008, 29, 1387
10. Ponec, R.; Gatti, C. Inorg. Chem. 2009, 48, 11024
11. Low, A. A.; Kunze, K. L.; MacDougall, P. J.; Hall, M. B. Inorg. Chem. 1991, 30, 1079
12. Freund, H.-J.; Hohneicher, G. Theor. Chim. Acta (Berlin) 1979, 52, 145
13. Freund, H.-J.; Dick, G.; Hohneicher, G. Theor. Chim. Acta (Berlin) 1980, 53, 181
14. Leung, P. C. W.; Coppens, P. Acta. Crystallogr., Sect. B 1983, 39, 535
15. Martin, M.; Rees, B.; Mitschler, A. Acta Crystallogr., Sect. B 1982, 38, 6
16. Clemente, D. A.; Biagini, M. C.; Rees, B.; Herrmann, W. A. Inorg. Chem. 1982, 21, 3741
17. Mitschler, A.; Rees, B.; Lehmann, M. S. J. Am. Chem. Soc. 1978, 100, 3390
18. Mitschler, A.; Rees, B.; Wiest, R.; Bernard, M. J. Am. Chem. Soc. 1982, 104, 7501
19. Wang, Y.; Coppens, P. Inorg. Chem. 1976, 15, 1122
20. Geibel, W.; Wilke, G.; Goddard, R.; Krüger, C.; Mynott, R. J. Organomet. Chem. 1978, 160, 139
21. Benard, M.; Coppens, P.; DeLucia, M. L.; Stevens, E. D. Inorg. Chem. 1980, 19, 1924
22. Macchi, P.; Proserpio, D. M.; Sironi, A. J. Am. Chem. Soc. 1998, 120, 13429
23. Macchi, P.; Garlaschelli, L.; Martinego, S.; Sironi, A. J. Am. Chem. Soc. 1999, 121, 10428
24. Macchi, P.; Schultz, A. J.; Larsen, F. K.; Iverson, B. B. J. Phys. Chem. 2001, 105, 9231
25. Scherer, W.; Hieringer, W.; Spiegler, M.; Sirsch, P.; McGrady, G. S.; Downs, A. J.; Haaland, A.; Pederson, B. Chem. Commun. 1998, 2471
26. Abramov, Y. A.; Brammer, L.; Klooster, W. T.; Bullock, R. M. Inorg. Chem. 1998, 37, 6317
27. Bianchi, R.; Gervasio, G.; Marabello, D. Inorg. Chem. 2000, 39, 2360
28. Bianchi, R.; Gervasio, G.; Marabello, D. Helv. Chim. Acta 2001, 84, 722
29. Bianchi, R.; Gervasio, G.; Marabello, D. Acta Crystallogr., Sect. B 2001, 57, 638
30. Farrugia, L.; Mallinson, P. R.; Stewart, B. Acta Crystallogr., Sect B 2003, 59, 234
31. Farrugia, L. J.; Evans, C. C. R. Chimie 2005, 8, 1566
32. Macchi, P.; Donghi, D.; Sironi, A. J. Am. Chem. Soc. 2005, 127, 16494
33. Macchi, P.; Garlaschelli, L.; Sironi, A. J. Am. Chem. Soc. 2002, 124, 14173
34. Overgaard, J.; Clausen, H. F.; Platts, J. A.; Iversen, B. B. J. Am. Chem. Soc. 2008, 130, 3834
35. Overgaard, J.; Platts, J. A.; Iversen, B. B. Acta Crystallogr., Sect. B 2009, 65, 715
36. Platts, J. A.; Evans, G. J. S.; Coogan, M. P.; Overgaard, J. Inorg. Chem. 2007, 46, 6291
37. Ortin, Y.; Lugan, N.; Pillet, S.; Souhassou, M.; Lecomte, C.; Costaus, K.; Saillard, J.-Y. Inorg. Chem. 2005, 44, 9607
38. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; International Series of Monographs in Chemistry, 2; Oxford University Press: Oxford, 1990.
39. Popelier, P. Atoms in Molecules: An Introduction; Prentice Hall: Harlow, 2000.
40. The Quantum Theory of Atoms in Molecules-From Solid State to DNA and Drug Design; Matta, C. F.; Boyd, R. J., Eds.; Wiley-VCH: Weinheim, Germany, 2007.
41. Farrugia, L. J.; Macchi, P. Struct. Bonding (Berlin) 2011, xx, xxxx 10.1007/430-2010-30
42. Mason, R.; Rae, A. I. M. J. Chem. Soc. A 1968, 778
43. Churchill, M. R.; Hollander, F. J.; Hutchinson, J. P. Inorg. Chem. 1977, 16, 2655
44. Braga, D.; Grepioni, F.; Tedesco, E.; Dyson., P. J.; Martin, C. M.; Johnson, B. F. G. Transition Met. Chem. 1995, 20, 615
45. Slebodnick, C.; Zhao, J.; Angel, R.; Hanson, B. E.; Song, Y.; Liu, Z.; Hemley, R. J. Inorg. Chem. 2004, 43, 5245
46. Gervasio, G.; Bianchi, R.; Marabello, D. Chem. Phys. Lett. 2005, 407, 18
47. Corey, E. R.; Dahl, L. F. Inorg. Chem. 1962, 1, 521
48. Churchill, M. R.; DeBoer, B. G. Inorg. Chem. 1977, 16, 878
49. Lauher, J. W. J. Am. Chem. Soc. 1986, 108, 1521
50. Sironi, A. Inorg. Chem. 1996, 35, 1725
51. Peng, B.; Li, Q.-S.; Xie, Y.; King, R. B.; Schaefer, H. F., III Dalton Trans. 2008, 6977
52. Braga, D.; Farrugia, L. J.; Gillon, A. L.; Grepioni, F.; Tedesco, E. Organometallics 1996, 15, 4684
53. Gervasio, G.; Marabello, D.; Bianchi, R.; Forni, A. J. Phys. Chem. A 2010, 114, 9368
54. Destro, R.; Merati, F. Acta Crystallogr., Sect. B 1995, 51, 559
55. Coppens, P.; Leiserowitz, L.; Rabinovich, D. Acta Crystallogr. 1965, 18, 1035
56. Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51, 33
57. Blessing, R. H. J. Appl. Crystallogr. 1997, 30, 421
58. Sheldrick, G. M. Acta Crystallogr., Sect. A 2008, 64, 112
59. Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565
60. Farrugia, L. J. J. Appl. Crystallogr. 1999, 32, 837
61. Hansen, N. K.; Coppens, P. Acta Crystallogr., Sect. A 1978, 34, 909
62. Volkov, A.; Macchi, P.; Farrugia, L. J.; Gatti, C.; Mallinson, P. R.; Richter, T.; Koritsanszky, T. XD-2006-a computer program for multipole refinement, topological analysis of charge densities and evaluation of intermolecular energies from experimental or theoretical structure factors, 2006.
63. Volkov, A.; Macchi, P. VM databank of scattering factors in XD2006, unpublished results.
64. Farrugia, L. J.; Khalaji, A. D. J. Phys. Chem. A 2011, 115, 12512
65. Hirshfeld, F. L. Acta Crystallogr., Sect. A 1976, 32, 239
66. Smith, G. T.; Mallinson, P. R.; Frampton, C. S.; Farrugia, L. J.; Peacock, R. D.; Howard, J. A. K. J. Am. Chem. Soc. 1997, 119, 5028
67. Meindl, K.; Henn, J. Acta Crystallogr., Sect. A 2008, 64, 404
68. Abramov, Y. A. Acta Crystallogr., Sect. A 1997, 53, 264
69. Volkov, V.; Koritsanszky, T.; Chodkiewicz, M.; King, H. F. J. Comput. Chem. 2009, 30, 1379
70. El Haouzi, A.; Hansen, N. K.; Le Hénaff, C.; Protas, J. Acta Crystallogr., Sect. A 1996, 52, 291
71. Spackman, M. A.; Byrom, P. G. Acta Crystallogr., Sect. B 1997, 53, 553
72. TURBOMOLE, version 6.3, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; 2011. Available from http://www.turbomole.com/ (accessed December 13, 2011).
73. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165
74. Häser, M.; Ahlrichs, R. J. Comput. Chem. 1989, 10, 104
75. Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346
76. Sierka, M.; Hogekamp, A.; Ahlrichs, R. J. Chem. Phys. 2003, 118, 9136
77. Ahlrichs, R. Phys. Chem. Chem. Phys. 2004, 6, 5119
78. ORCA, version 2.8, 2011.
79. Pilati, T.; Forni, A. J. Appl. Crystallogr. 2000, 33, 417
80. GAUSSIAN09, revision A.02, Frisch, M. J. Gaussian Inc.: Wallingford, CT, 2009.
81. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
82. Peterson, K. A.; Figgen, D.; Dolg, M.; Stoll, H. J. Chem. Phys. 2007, 126, 124101
83. Perdew, J. P.; Ernzerhof, M.; Burke, K. J. Chem. Phys. 1996, 105, 9982. See also ref 37
84. Biegler-König, F. W.; Bader, R. F. W.; Tang, T.-H. J. Comput. Chem. 1982, 3, 317
85. Biegler-König, F. J. Comput. Chem. 2000, 12, 1040
86. Keith, T. A. AIMAll, version 10.07.01, 2010. http://aim.tkgristmill.com/ (accessed December 13, 2011).
87. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
88. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396
89. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
90. Grimme, S. J. Comput. Chem. 2006, 27, 1787
91. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297
92. Weigend, F. Phys. Chem. Chem. Phys. 2006, 8, 1057
93. Ahlrichs, R.; May, K. Phys. Chem. Chem. Phys. 2000, 2, 943
94. Roos, B. O.; Lindh, R.; Malmqvist, P. A.; Veryazov, V.; Widmark, P. O. J. Phys. Chem. A 2005, 109, 6575
95. Pantazis, D. A.; Chen, X.-Y.; Landis, C. R.; Neese, F. J. Chem. Theory Comput. 2008, 4, 908
96. Jayatilaka, D Phys. Rev. Lett. 1998, 80, 798
97. Jayatilaka, D.; Grimwood, D. J. Acta Crystallogr., Sect. A 2001, 57, 76
98. Grimwood, D. J.; Jayatilaka, D. Acta Crystallogr., Sect. A 2001, 57, 87
99. Bytheway, I.; Grimwwod, D. J.; Jayatilaka, D. Acta Crystallogr., Sect. A 2002, 58, 232
100. Bytheway, I.; Grimwood, D. J.; Figgies, B. N.; Chandler, G. S.; Jayatilaka, D. Acta Crystallogr., Sect. A 2002, 58, 244
101. Grimwood, D. J.; Bytheway, I.; Jayatilaka, D. J. Comput. Chem. 2003, 24, 470
102. Jayatilaka, D.; Grimwood, D. J. Acta Crystallogr., Sect. A 2004, 60, 111
103. Hudák, M.; Jayatilaka, D.; Perašínová, L.; Biskupič, S.; Kožíšek, J.; Bučinský, L. Acta Crystallogr., Sect. A 2010, 66, 78
104. Jayatilaka, D.; Grimwood, D. In Computational Science ICCS 2003; Sloot, P.; Abramson, D.; Bogdanov, A.; Gorbachev, Y.; Dongarra, J.; Zomaya, A., Eds.; Lecture Notes in Computer Science, 2660; Springer: Berlin, 2003; p 142.
105. Becke, A. D. Phys. Rev. A 1988, 38, 3098
106. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
107. Zabrodsky, H.; Pele, S.; Avnir, D. J. Am. Chem. Soc. 1993, 115, 8278
108. Farrugia, L. J.; Kočovský, P.; Senn, H. M.; Vyskočil, S. Acta Crystallogr., Sect B 2009, 65, 757
109. The deficiencies of the Hansen-Coppens multipole model relate to the simplicity and appropriateness of the Slater-type radial functions and the truncation of the multipole expansion at l = 4. These problems have been recently summarized. See: Koritsanszky, T. S. Hydrogen Bonding-New Insights; Grabowski, S. J., Ed.; Springer: Dordrecht, 2006; pp 441-470.
110. Fischer, A.; Tiana, D.; Scherer, W.; Batke, K.; Eickerling, G.; Svendsen, H.; Bindzux, N.; Iversen, B. B. J. Phys. Chem. A 2011, 115, 13061
111. Bader, R. F. W.; Stephens, M. E. J. Am. Chem. Soc. 1975, 97, 7391
112. Fradera, X.; Austen, M. A.; Bader, R. F. W. J. Phys. Chem. A 1999, 103, 304
113. Matito, E.; Solà, M. Coord. Chem. Rev. 2009, 253, 647
114. Poater, J.; Solà, M.; Duran, M.; Fradera, X. Theor. Chem. Acta 2002, 107, 362
115. Kar, T.; Ángyán, J. G.; Sannigrahi, A. B. J. Phys. Chem. A 2000, 104, 9953
116. Stewart, R. F. Acta Crystallogr., Sect A 1976, 32, 565
117. deVries, R. Y.; Briels, W. J.; Fiel, D. Phys. Rev. Lett. 1996, 77, 1719
118. Iversen, B. B.; Larsen, F. K.; Souhassou, M.; Takata, M. Acta Crystallogr., Sect B 1995, 51, 580
119. Jayatilaka, D. Phys. Rev. Lett. 1998, 80, 798
120. Silvi, B.; Gatti, C. J. Phys. Chem. A 2000, 104, 947