Gas-phase structures of iron trihalides: A computational study of all iron trihalides and an electron diffraction study of iron trichloride

Inorganic Chemistry

Volumn 49, Issue 3, 2010, Pages 1039-1045

  Varga, Zoltán ^a   Kolonits, Maria ^a   Hargittai, Magdolna ^a  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

HALOGEN; IRON;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; GAS; THERMODYNAMICS;

COMPUTER SIMULATION; ELECTRONS; GASES; HALOGENS; IRON; MODELS, CHEMICAL; MOLECULAR STRUCTURE; THERMODYNAMICS;

EID: 75649126534     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic901916q     Document Type: Article

References (64)

1. Young, I. R.; Clarke, G. J.; Bailes, D. R.; Pennock, J. M.; Doyle, F. H.; Bydder, G. M. J. Comput. Tomogr. 1981, 5, 543-547.
2. Hargittai, M.; Kolonits, M.; Tremmel, J.; Fourquet, J.-L.; Ferey, G. Struct. Chem. 1990, 1, 75-78.
3. Girichev, G. V.; Kostyushin, D. A.; Petrova, V. N.; Shlykov, S. A. J. Struct. Chem. 1991, 32, 503-507.
4. Hargittai, M. J. Chem. Phys. 2005, 123, 196101.
5. Wilson, L. E.; Gregory, N. W. J. Phys. Chem. 1958, 62, 433-437.
6. Hammer, R. R.; Gregory, N. W. J. Phys. Chem. 1962, 66, 1705-1707.
7. Hargittai, M.; Tremmel, J.; Hargittai, I. J. Chem. Soc., Dalton Trans. 1980, 87-89.
8. Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Pergamon Press: Elmsford, NY, 1984.
9. Gregory, N. W.; Thackey, B. A. J. Am. Chem. Soc. 1950, 72, 3176-3178.
10. Yoon, K. B.; Kochi, J. K. Z. Anorg. Allg. Chem. 1988, 561, 174-184.
11. Hepworth,M. A.; Jack, K. H.; Peacock, R. D.; Westland, G. J. Acta Crystallogr. 1957, 10, 63-69.
12. Leblanc, M.; Pannetier, J.; Ferey, G.; Depape, R. Rev. Chim. Min. 1985, 22, 107-114.
13. Wells, A. F. Structural Inorganic Chemistry, 4th ed.; Clarendon Press: Oxford, 1975.
14. Wooster, N. Z. Kristallogr. 1932, 83, 35-41.
15. Geierberger, K. Z. Anorg. Chem. 1949, 258, 361-363.
16. Hashimoto, S.; Forster, K.; Moss, S. C. J. Appl. Crystallogr. 1989, 22, 173-180.
17. Gregory, N. W. J. Am. Chem. Soc. 1951, 73, 472-473.
18. Price, D. L.; Saboungi, M. L.; Badyal, Y. S.; Wang, J.; Moss, S. C.; Leheny, R. L. Phys. Rev. B: Condens. Matter 1998, 57, 10496-10503.
19. Papatheodorou, G. N.; Voyiatzis, G. A. Chem. Phys. Lett. 1999, 303, 151-156.
20. Sitze, M. S.; Schreiter, E. R.; Patterson, E. V.; Freeman, R. G. Inorg. Chem. 2001, 40, 2298-2304.
21. Akdeniz, Z.; Tosi, M. P. Z. Naturforsch., A: Phys. Sci. 1998, 53, 960-962.
22. Akdeniz, Z.; Pastore, G.; Tosi, M. P. Phys. Chem. Liq. 1997, 35, 93-104.
23. Goat, E.; Ruberto, R.; Pastore, G.; Akdeniz, Z.; Tosi, M. P. Phys. Chem. Liq. 2007, 45, 487-501.
24. Solomonik, V. G.; Stanton, J. F.; Boggs, J. E. J. Chem. Phys. 2005, 122, 094322.
25. Solomonik, V. G.; Stanton, J. F.; Boggs, J. E. J. Chem. Phys. 2008, 128, 244104.
26. Bach, R. D.; Shobe, D. S.; Schlegel, H. B.; Nagel, C. J. J. Phys. Chem. 1996, 100, 8770-8776.
27. Scholz, G.; Curtiss, L. A. THEOCHEM 2000, 507, 245-251.
28. Predtechenskii, Y. B.; Schcherba, L. D. Vibrational Spectra Application in Inorganic and Coordination Chemistry, Proceeding of the 12th All-Union Symposium, Minks, USSR 1989.
29. Osin, S. B.; Davliatshin, D. I.; Ogden, J. S. J. Fluorine Chem. 1996, 76, 187-192.
30. Wilmshurst, J. K. J. Mol. Spectrosc. 1961, 5, 343-354.
31. Papatheodorou, G. N. In Characterization of High-Temperature Vapors and Gases; Hastie, J. W., Ed.; National Bureau of Standards: Gaithersburg, MD, 1978; p 647.
32. Nalbandian, L.; Papatheodorou, G. N. High Temp. Sci. 1989, 28, 49-65.
33. Frey, R. A.; Werder, R. D.;Gunthard, H. H. J. Mol. Spectrosc. 1970, 35, 260-283.
34. Givan, A.; Lowenschuss, A. J. J. Raman Spectrosc. 1977, 6, 84-88.
35. Hargittai, M. Chem. Rev. 2000, 100, 2233-2301.
36. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675.
37. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery Jr., J. A.; 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; Gaussian, Inc.: Wallingford, CT, 2003.
38. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.MOLPRO; 2006. http://www.molpro.net.
39. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866-872.
40. Martin, J. M. L.; Sundermann, A. J. Chem. Phys. 2001, 114, 3408-3420.
41. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023.
42. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358-1371.
43. Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. J. Chem. Phys. 2003, 119, 11113-11123.
44. Peterson,K. A.; Shepler, B. C.; Figgen, D.; Stoll, H. J. Phys. Chem. A 2006, 110, 13877-13883.
45. Moeller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622.
46. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926.
47. Wiberg, K. Tetrahedron 1968, 24, 1083-1096.
48. Hargittai, I.; Tremmel, J.; Kolonits, M. HIS, Hung. Sci. Instrum. 1980, 50, 31-42.
49. Hargittai, I.; Bohatka, S.; Tremmel, J.; Berecz, I. HIS, Hung. Sci. Instrum. 1980, 50, 51-56.
50. Tremmel, J.; Hargittai, I. J. Phys. E: Sci. Instrum. 1985, 18, 148-150.
51. Hedberg, L.; Mills, I. M. J. Mol. Spectrosc. 1993, 160, 117-142.
52. Ross, A. W.; Fink, M.; Hilderbrandt, R.; Wang, J.; Smith Jr., V. H. In International Tables for Crystallography Vol. C; Wilson, A. J. C., Ed.; Kluwer: Dordrecht, 1995; pp 245-338.
53. Lanza, G.; Varga, Z.; Kolonits, M.; Hargittai, M. J. Chem. Phys. 2008, 128, 074301.
54. Vest, B.; Varga, Z.; Hargittai, M.; Hermann, A.; Schwerdtfeger, P. Chem. - Eur. J. 2008, 14, 5130-5143.
55. Groen, C. P.; Varga, Z.; Kolonits, M.; Peterson, K. A.; Hargittai, M. Inorg. Chem. 2009, 48, 4143-4153.
56. Hargittai, M. In Stereochemical Applications of Gas-Phase Electron Diffraction. Part B: Structural Information for Selected Classes of Compounds; Hargittai, I., Hargittai, M., Eds.; VCH Publishers: New York, 1988; pp 383-454.
57. Hargittai, M.; Hargittai, I. Int. J. Quantum Chem. 1992, 44, 1057-1067.
58. Hargittai, M.; Reffy, B.; Kolonits, M. J. Phys. Chem. A 2006, 110, 3770-3777.
59. Cable, J. W.; Wilkinson, M. K.; Wollan, E. O.; Koehler, W. C. Phys. Rev. 1962, 83, 35-41.
60. Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, 4th ed.; American Chemical Society: Washington, DC, 1998.
61. Blairs, S. J. Chem. Thermodyn. 2006, 38, 1484-1488.
62. Burcat, A.; Ruscic, B. Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion with Updates from Active Thermochemical Tables; Argonne National Laboratory: Argonne, Illinois, 2005.
63. Hargittai, M.; Hargittai, I. Phys. Chem. Miner. 1987, 14, 413-425.
64. Hargittai, M.; Jancso, G. Z. Naturforsch., A: Phys. Sci. 1993, 48, 1000-1004.