The elusive structure of CrCl2 - A combined computational and gas-phase electron-diffraction study

Chemistry - A European Journal

Volumn 14, Issue 17, 2008, Pages 5130-5143

  Vest, Brian ^a   Varga, Zoltán ^b   Hargittai, Magdolna ^b   Hermann, Andreas ^a   Schwerdtfeger, Peter ^a  

^a MASSEY UNIVERSITY   (New Zealand)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

Chromium dichloride; Density functional calculations; Electron diffraction; Nucleation; Renner Teller effect; Structure elucidation

Indexed keywords

AGGLOMERATION; CHROMIUM; MONOMERS; OLIGOMERS; POLYMERS;

CHROMIUM DICHLORIDE; DENSITY FUNCTIONAL CALCULATIONS; ELECTRON DIFFRACTION; NUCLEATION; RENNER-TELLER EFFECT; STRUCTURE ELUCIDATION;

ASSOCIATION REACTIONS;

EID: 53849146400     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200800331     Document Type: Article

References (73)

1. M. Hargittai, Coord. Chem. Rev. 1988, 91, 35.
2. M. Hargittai, Chem. Rev. 2000, 100, 2233.
3. M. Hargittai, O. V. Dorofeeva, J. Tremmel, Inorg. Chem. 1985, 24, 3963.
4. E. Z. Zasorin, A. G. Gershikov, V. P. Spiridonov, A. A. Ivanov, Zh. Strukt. Khim. 1987, 28, 56.
5. M. E. Jacox, D. E. Milligan, J. Chem. Phys. 1969, 51, 4143.
6. J. W. Hastie, R. Hauge, J. L. Margrave, J. Chem. Soc. D 1969, 1452.
7. J. W. Hastie, R. Hauge, J. L. Margrave, High Temp. Sci. 1971, 3, 257.
8. V. M. Kovba, Zh. Neorg. Khim. 1983, 28, 2689.
9. J. S. Ogden, R. S. Wyatt, J. Chem. Soc. Dalton Trans. 1987, 859.
10. R. J. M. Konings, A. S. Booij, J. Mol. Struct. 1992, 269, 39.
11. P. D. Gregory, J. S. Ogden, J. Chem. Soc. Dalton Trans. 1995, 1423.
12. R. J. M. Konings, High Temp. Mater. Sci. 1996, 35, 105.
13. R. C. Schoonmaker, A. H. Friedman, R.F. Porter, J. Chem. Phys. 1959, 31, 1586.
14. P. A. Ratkovskii, T. A. Pribitkova, P. V. Galickii, Teplofiz. Vys. Temp. 1974, 12, 731.
15. I. R. Beattie, Angew. Chem. 1999, 111, 3494;
16. Angew. Chem. Int. Ed. 1999, 38, 3294.
17. C. W. DeKock, D. M. Gruen, J. Chem. Phys. 1966, 44, 4387.
18. C. W. DeKock, D. M. Gruen, J. Chem. Phys. 1968, 49, 4521.
19. C. D. Garner, I. H. Hillier, C. Wood, Inorg. Chem. 1978, 17, 168.
20. S. Smith, I. H. Hillier, J. Chem. Soc. Chem. Commun. 1989, 539.
21. S. G. Wang, W. H. E. Schwarz, J. Chem. Phys. 1998, 109, 7252.
22. A. J. Bridgeman, C. H. Bridgeman, Chem. Phys. Lett. 1997, 272, 173.
23. V. R. Jensen, Mol. Phys. 1997, 91, 131.
24. I. M. B. Nielsen, M. D. Allendorf, J. Phys. Chem. A 2005, 109, 928.
25. N. Schiefenhövel, M. Binnewies, F. Janetzko, K. Jug, Z. Anorg. Allg. Chem. 2001, 627, 1513.
26. X. Li, J. Paldus, J. Chem. Phys. 2007, 126, 234303.
27. Y. Zhao, D. G. Truhlar, J. Chem. Phys. 2006, 124, 224105.
28. A. Görling, S. B. Trickey, P. Gisdakis, N. Rösch, Top. Organomet. Chem. 1999, 4, 109.
29. M. Cococcioni, S. de Gironcoli, Phys. Rev. B 2005, 71, 035105.
30. V. I. Anisimov, J. Zaanen, Phys. Rev. B 1991, 44, 943.
31. J. N. Harvey, Struct. Bonding 2004, 112, 151.
32. A. Hermann, B. Vest, P. Schwerdtfeger, Phys. Rev. B 2006, 74, 224402.
33. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 1992, 46, 6671.
34. T. H. Dunning, P. J. Hay, Methods of Electronic Structure, Theory, Vol. 2, Plenum, New York, 1977.
35. P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 270.
36. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
37. C. Lee, W. Yang, R. G. Parr. Phys. Rev. B 1988, 37, 785.
38. S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
39. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11623.
40. M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 1987, 86, 866.
41. D. E. Woon, T. H. Dunning, J. Chem. Phys. 1993, 98, 1358.
42. Gaussian 03 (Revision C.03), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford, CT, 2004.
43. B. Réffy, C. J. Marsden, M. Hargittai, J. Phys. Chem. A 2003, 107, 1840.
44. M. Hargittai, B. Réffy, M. Kolonits, J. Phys. Chem. A 2006, 110, 3770.
45. Z. Neizer, Z. Varga, G. Jancsó, M. Hargittai, Struct. Chem. 2007, 18, 641.
46. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann. H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, Molpro, version 2006.1, a package of ab initio programs, 2006. see http://www.molpro.net.
47. S. F. Boys, F. Bernardi, Mol. Phys. 1970, 19, 533.
48. F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt, J. H. van Lenthe, Chem. Rev. 1994, 94, 1873.
49. P. E. Blöchl, Phys. Rev. B 1994, 50, 17953.
50. G. Kresse, D. Joubert, Phys. Rev. B 1999, 59, 1758.
51. G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11 169.
52. A. W. Ross, M. Fink, R. Hilderbrandt, J. Wang, V. H. Smith, Jr., International Tables for Crystallography C, Kluwer, Dorecht, 1995, p. 245.
53. M. Hargittai, I. Hargittai, Int. J. Quantum Chem. 1992, 44, 1057.
54. M. Hargittai, N. Y. Subbotina, M. Kolonits, A. G. Gershikov, J. Chem. Phys. 1991, 94, 7278.
55. L. Hedberg, I. M. Mills, J. Mol. Spectrosc 1993, 160, 117.
56. B. O. Roos, K. Andersson, M. P. Fülscher, P. Malmqvist, L. Serrano-Andrés, K. Pierloot, M. Merchán, Advances in Chemical Physics, Vol. XCIII, Wiley, New York, 1996, p. 219.
57. R. Renner, Z. Phys. 1934, 92, 172.
58. I. B. Bersuker, Chem. Rev. 2001, 101, 1067.
59. L. v. Szentpaly, P. Schwerdtfeger, Chem. Phys. Lett. 1990, 170, 555.
60. L. Wharton, R. A. Berg, W. Klemperer, J. Chem. Phys. 1963, 39, 2023.
61. F. Grein, Chem. Phys. Lett. 2008, 455, 124.
62. H. R. Oswald, Helv. Chim. Acta 1961, 44, 1049.
63. J. W. Tracy, N. W. Gregory, E. C. Lingafelter, J. D. Dunitz, H.-C. Mez, R. E. Rundle, C. Scheringer, H. L. Yakel Jnr, and M. K. Wilkinson, Acta Crystallogr. 1961, 14, 927.
64. M. Hargittai, P. Schwerdtfeger, B. Réffy, R. Brown, Chem. Eur. J. 2003, 9, 327.
65. M. Hagiwara, K. Katsumata, J. Magn. Magn. Mater. 1995, 140, 1665.
66. M. Winkelmann, M. Baehr, M. Reehuis, M. Steiner, M. Hagiwara, K. Katsumata, J. Phys. Chem. Solids 1997, 58, 481.
67. I. R. Rudra, Q. Wu, T. V. Voorhis, J. Chem. Phys. 2006, 124, 9.
68. Y. Zhao, D. G. Truhlar, Acc. Chem. Res. 2008, 41, 157.
69. 2 quoted that unpublished study in order to lend support to the notion that there exists a contradiction between the two ED results. After many years, the unpublished study remains inaccessible, and we must suppose that its findings are suspect and suggest that they be ignored in further discussions.
70. A. V. Wilson, A. J. Roberts, N. A. Young. Angew. Chem. 2008, 120, 1798;
71. Angew. Chem. Int. Ed. 2008, 47, 1774.
72. H. Primas, U. Müller-Herold, Elementare Quantenchemie, Teubner, Stuttgart, 1990.
73. S. J. Cyvin, Molecular Vibrations and Mean Square Amplitudes, Elsevier, Amsterdam, 1968.