Bond characterization on a Cr-Cr quintuple bond: A combined experimental and theoretical study

Journal of Physical Chemistry A

Volumn 115, Issue 45, 2011, Pages 12602-12615

  Wu, Lai Chin ^a   Hsu, Chia Wei ^b   Chuang, Yu Chun ^a   Lee, Gene Hsiang ^a   Tsai, Yi Chou ^b   Wang, Yu ^a  

^a NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^b NATIONAL TSING HUA UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

BOND CHARACTERIZATION; BOND CRITICAL POINTS; BOND DISTANCE; BOND ORDERS; BONDING ORBITALS; CR ATOMS; CRIII IONS; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRON DENSITIES; FERMI HOLES; HIGH RESOLUTION; LAPLACIAN DISTRIBUTION; LOW COORDINATION; LOW OXIDATION STATE; METAL-METAL BONDING; MULTIPLE BONDS; NATURAL BONDING ORBITALS; NBO ANALYSIS; ORBITALS; SINGLE CRYSTAL X-RAY DIFFRACTION; SOURCE FUNCTIONS; THEORETICAL STUDY; TOPOLOGICAL PROPERTIES;

ATOMS; BOND (MASONRY); CARRIER CONCENTRATION; CHARACTERIZATION; CHEMICAL BONDS; CHROMIUM COMPOUNDS; COMPLEXATION; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; LIGANDS; METAL ANALYSIS; METAL IONS; METALS; MOLECULAR ORBITALS; TOPOLOGY; X RAY DIFFRACTION;

CHROMIUM;

EID: 80855150862     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp203080j     Document Type: Article

References (89)

1. Cotton, F. A.; Curtis, N. F.; Johnson, B. F. G.; Mague, J. T.; Wood, J. S.; Harris, C. B.; Robinson, W. R.; Lippard, S. J. Science 1964, 145, 1305-1307
2. Cordero, B.; Gómez, V.; Platero-Prats, A. E.; Revés, M.; Echeverría, J.; Cremades, E.; Barragán, F.; Alvarez, S. Dalton Trans. 2008, 21, 2832-2838
3. Bino, A.; Cotton, F. A.; Kaim, W. J. Am. Chem. Soc. 1979, 101, 2506-2507
4. Bondybey, V. E.; English, J. H. Chem. Phys. Lett. 1983, 94, 443-447
5. Weltner, W.; Vanzee, R. J. Annu. Rev. Phys. Chem. 1984, 35, 291-327
6. Frenking, G.; Tonner, R. Nature 2007, 446, 276-277
7. Merino, G.; Donald, K. J.; D'Acchioli, J. S.; Hoffmann, R. J. Am. Chem. Soc. 2007, 129, 15295-15302
8. Nguyen, T.; Sutton, A. D.; Brynda, M.; Fettinger, J. C.; Long, G. J.; Power, P. P. Science 2005, 310, 844-847
9. Kreisel, K. A.; Yap, G. P. A.; Dmitrenko, O.; Landis, C. R.; Theopold, K. H. J. Am. Chem. Soc. 2007, 129, 14162-16163
10. Tsai, Y. C.; Hsu, C. W.; Yu, J. S. K.; Lee, G. H.; Wang, Y.; Kuo, T. S. Angew. Chem., Int. Ed. 2008, 47, 7250-7253
11. Hsu, C. W.; Yu, J. S. K.; Yen, C. H.; Lee, G. H.; Wang, Y.; Tsai, Y. C. Angew. Chem., Int. Ed. 2008, 47, 9933-9936
12. Noor, A.; Wagner, F. R.; Kempe, R. Angew. Chem., Int. Ed. 2008, 47, 7246-7249
13. Noor, A.; Glatz, G.; Muller, R.; Kaupp, M.; Demeshko, S.; Kempe Z. Anorg. Allg. Chem. 2009, 635, 1149-1152
14. Wagner, F. R.; Noor, A.; Kempe, R. Nat. Chem. 2009, 1, 529-536
15. Roos, B. O.; Borin, A. C.; Gagliardi, L. Angew. Chem., Int. Ed. 2007, 46, 1469-1472
16. Atha, P. M.; Hillier, I. H.; Guest, M. F. Mol. Phys. 1982, 46, 437-448
17. Hino, K.; Saito, Y.; Benard, M. Acta Crystallogr., Sect. B 1981, 37, 2164-2170
18. Cotton, F. A.; Murillo, L. A.; Walton, R. A. Multiple Bonds Between Metal Atoms, 3 rd ed.; Springer: Berlin, Germany, 2005.
19. Mitschler, A.; Rees, B.; Wiest, R.; Benard, M. J. Am. Chem. Soc. 1982, 104, 7501-7509
20. Cotton, F. A.; Hanson, B. E.; Ilsley, W. H.; Rice, G. W. Inorg. Chem. 1979, 18, 2713-2717
21. La Macchia, G.; Aquilante, F.; Veryazov, V.; Roos, B. O.; Gagliardi, L. Inorg. Chem. 2008, 47, 11455-11457
22. Ponec, R.; Feixas, F. J. Phys. Chem. A 2009, 113, 8394-8400
23. Cotton, F. A.; Koch, S. Inorg. Chem. 1978, 17, 2021-2024
24. Cotton, F. A.; Extine, M. W.; Rice, G. W. Inorg. Chem. 1978, 17, 176-186
25. Wang, C. C.; Hong, Y. Y.; Ueng, C. H.; Wang, Y. J. Chem. Soc. Dalton 1992, 3331-3336
26. Lin, K. J.; Wang, Y. J. Phys. Chem. 1993, 97, 3176-3182
27. McCormack, K. L.; Mallinson, P. R.; Webster, B. C.; Yufit, D. S. J. Chem. Soc., Faraday Trans. 1996, 92, 1709-1716
28. Wang, C. C.; Tang, T. H.; Wang, Y. J. Phys. Chem. A 2000, 104, 9566-9572
29. Lee, J. J.; Lee, G. H.; Wang, Y. Chem.-Eur. J. 2002, 8, 1821-1832
30. Lee, C. R.; Tang, T. H.; Chen, L.; Wang, Y. Chem.-Eur. J. 2003, 9, 3112-3121
31. Wang, C. C.; Tang, T. H.; Wu, L. C.; Wang, Y. Acta Crystallogr., Sect. A 2004, 60, 488-493
32. Farrugia, L. J.; Evans, C.; Lentz, D.; Roemert, M. J. Am. Chem. Soc. 2009, 131, 1251-1268
33. Macchi, P.; Proserpio, D. M.; Sironi, A. J. Am. Chem. Soc. 1998, 120, 13429-13435
34. Macchi, P.; Sironi, A. Coord. Chem. Rev. 2003, 238, 383-412
35. Farrugia, L. J.; Macchi, P. Struct. Bonding (Berlin) 2011, 1-32
36. Bianchi, R.; Gervasio, G.; Marabello, D. Inorg. Chem. 2000, 39, 2360-2366
37. Farrugia, L. J.; Mallinson, P. R.; Stewart, B. Acta Crystallogr., Sect. B 2003, 59, 234-247
38. Bianchi, R.; Gervasio, G.; Marabello, D. Chem. Commun. 1998, 1535-1536
39. Gervasio, G.; Bianchi, R.; Marabello, D. Chem. Phys. Lett. 2004, 387, 481-484
40. Gatti, C.; Lasi, D. Faraday Discuss. 2007, 135, 55-78
41. Savin, A.; Nesper, R.; Wengert, S.; Fassler, T. F. Angew. Chem., Int. Ed. 1997, 36, 1809-1832
42. Gotz, K.; Kaupp, M.; Braunschweig, H.; Stalke, D. Chem.-Eur. J. 2009, 15, 623-632
43. Ponec, R.; Yuzhakov, G.; Sundberg, M. R. J. Comput. Chem. 2005, 26, 447-454
44. Benard, M.; Coppens, P.; Delucia, M. L.; Stevens, E. D. Inorg. Chem. 1980, 19, 1924-1930
45. Bader, R. F. W. Atoms in Molecules - A Quantum Theory; Oxford University Press: New York, 1990.
46. Cotton, F. A.; Fanwick, P. E.; Niswander, R. H.; Sekutowski, J. C. J. Am. Chem. Soc. 1978, 100, 4725-4732
47. Duisenberg, A. J. M.; Kroon-Batenburg, L. M. J.; Schreurs, A. M. M. J. Appl. Crystallogr. 2003, 36, 220-229
48. Sheldrick, G. M. Program SADABS; University of Gottingen: Germany, 1997.
49. Sheldrick, G. M.; Schneider, T. R. Macromol. Crystallogr., Part B 1997, 277, 319-343
50. G. M. Sheldrick, SHELXS-97, Program for Solution of Crystal Structures, University of Gottingen, 1997.
51. G. M. Sheldrick, SHELXS-97, Program for Refinement of Crystal Structures, University of Gottingen, 1997.
52. Hansen, N. K.; Coppens, P. Acta Crystallogr., Sect. A 1978, 34, 909-921
53. Coppens, P. X-Ray Charge Densities and Chemical Bonding, 1st ed.; Oxford University Press: New York, 1997.
54. Volkov, T.; Macchi, P.; Farrugia, L. J.; Gatti, C.; Mallinson, P.; Richter, T.; Koritsanszky, T. XD2006 - A computer program for multipole refinement, topological analysis of charge densities, evaluation of intermolecular energies from experimental or theoretical structure factors; University of Buffalo, USA, 2006.
55. Clementi, E.; Roetti, C. At. Data Nucl. Data Tables 1974, 14, 177-478
56. Clementi, E.; Raimondi, D. L. J. Chem. Phys. 1963, 38, 2686-2689
57. International Tables for X-ray Crystallography; Kynoch Press: Birmingham, AL, 1974; Vol. IV, pp 103-144.
58. Volkov, A.; Koritsanszky, T.; Chodkiewicz, M.; King, H. F. J. Comput. Chem. 2009, 30, 1379-1391.
59. Ortiz Alba, J. C.; Bo, C. Xaim-1.0, Universitat Rovira I Virgili: Tarragona, Spain, 1998; http://www.quimica.urv.es/XAIM.
60. Bader, R. F. W.; Gatti, C. Chem. Phys. Lett. 1998, 287, 233-238
61. Gatti, C.; Cargnoni, F.; Bertini, L. J. Comput. Chem. 2003, 24, 422-436
62. Gatti, C.; Bertini, L. Acta. Crystallogr., Sect. A 2004, 60, 438-449
63. Gatti, C. SF-ESI codes, private communication, 1998.
64. Keith, T. A. PROMEGA; Ph.D. Thesis, McMaster Univeristy, Ontario, Canada, 1993.
65. Cheeseman, J.; Keith, T. A.; Bader, R. F. W. AIMPAC, Technical Report; McMaster University: Ontario, Canada, 1992.
66. Bieglerkonig, F. W.; Bader, R. F. W.; Tang, T. H. J. Comput. Chem. 1982, 3, 317-328
67. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
68. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 3.0; Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001.
69. Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211-7218
70. Reed, A. E.; Weinhold, F. J. Chem. Phys. 1983, 78, 4066-4073
71. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735-746
72. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926
73. Lee, C. R.; Wang, C. C.; Chen, K. C.; Lee, G. H.; Wang, Y. J. Phys. Chem. A 1999, 103, 156
74. Lee, C. R.; Tan, L. Y.; Wang, Y. J. Phys. Chem. Solids 2001, 62, 1613-1628
75. Poulsen, R. D.; Overgaard, J.; Schulman, A.; Ostergaard, C.; Murillo, C. A.; Spackman, M. A.; Iversen, B. B. J. Am. Chem. Soc. 2009, 131, 7580-7591
76. Hernandez-Trujillo, J.; Bader, R. F. W. J. Phys. Chem. A 2000, 104, 1779-1794
77. Alkorta, I.; Elguero J. Struct. Chem. 1998, 9, 59-63
78. Ranganathan, A.; Kulkarni, G. U.; Rao, C. N. R. J. Mol. Struct. 2003, 656, 249-263
79. Steiner, T. Angew. Chem., Int. Ed. 2002, 41, 48-76
80. Espinosa, E.; Alkorta, I.; Elguero, J.; Molins, E. J. Chem. Phys. 2002, 117, 5529-5542
81. Gatti, C. Z. Kristallogr. 2005, 220, 399-457
82. Wang, C. C.; Wang, Y.; Liu, H. J.; Lin, K. J.; Chou, L. K.; Chan, K. S. J. Phys. Chem. A 1997, 101, 8887-8901
83. Hwang, T. S.; Wang, Y. J. Phys. Chem. A 1998, 102, 3726-3731
84. Landis, C. R.; Weinhold, F. J. Am. Chem. Soc. 2006, 128, 7335-7345
85. Su, W. L.; Huang, H. P.; Chen, W. T.; Hsu, W. Y.; Chang, H. Y.; Ho, S. Y.; Wang, S. P.; Shyu, S. G. J. Chin. Chem. Soc. 2011, 58, 1-11
86. Otero-Calvi, A.; Aullon, G.; Alvarez, S.; Montero, L. A.; Stohrer, W. D. J. Mol. Struct: THEOCHEM 2006, 767, 37-41
87. Miao, Y. A.; Wang, X. Y.; Jin, X.; Yi, L.; Ren, C. H. J. Comput. Chem. 2011, 32, 406-415
88. Yavuz, M.; Tanak, H. J. Mol. Struct.: THEOCHEM 2010, 961, 9-16
89. Amalanathan, M.; Joe, I. H.; Prabhu, S. S. J. Phys. Chem. A 2010, 114, 13055-13064