X2Y2 isomers: Tuning structure and relative stability through electronegativity differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)

Inorganic Chemistry

Volumn 52, Issue 5, 2013, Pages 2458-2465

  El Hamdi, Majid ^a   Poater, Jordi ^a   Bickelhaupt, F Matthias ^b,c   Solà, Miquel ^a  

^a UNIVERSITY OF GIRONA   (Spain)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84874594220     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic3023503     Document Type: Article

References (70)

1. Patai, S., Ed. The Chemistry of Functional Groups Peroxides; John Wiley & Sons Ltd.: New York, 1983.
2. Rappoport, Z., Ed. The Chemistry of Peroxides; John Wiley & Sons Ltd.: Chichester, U.K., 2006; Vol. 2.
3. Kutney, G. W.; Turnbull, K. Chem. Rev. 1982, 82, 333
4. Creighton, T. E. Proteins: Structures and Molecular Properties; W. H. Freeman: New York, 1993.
5. Kochi, J. K. Free Radicals; John Wiley & Sons: New York, 1973; Vol. 2.
6. Benson, S. W.; Shaw, R. In Organic Peroxides; Swern, D., Ed.; Wiley Interscience: New York, 1970; Vol. 1.
7. Cremer, D. In The Chemistry of Functional Groups Peroxides; Patai, S., Ed.; John Wiley & Sons Ltd.: New York, 1983; p 1.
8. Onorato, J. M.; Thorpe, S. R.; Baynes, J. W. Ann. N. Y. Acad. Sci. 1998, 20, 277
9. Baker, A.; Payne, C. M.; Briehl, M. M.; Powis, G. Cancer Res. 1997, 57, 5162
10. Bickelhaupt, F. M.; Solà, M.; von Ragué Schleyer, P. J. Comput. Chem. 1995, 16, 465
11. Jursic, B. S. J. Comput. Chem. 1996, 17, 835
12. Ornellas, F. R. Chem. Phys. Lett. 2007, 448, 24
13. Dobado, J. A.; Martínez-García, H.; Molina; Sundberg, M. R. J. Am. Chem. Soc. 1999, 121, 3156
14. Kaur, D.; Sharma, P.; Bharatam, P. V. J. Mol. Struct. (THEOCHEM) 2007, 810, 31
15. Prascher, B. P.; Wilson, A. K. J. Mol. Struct. (THEOCHEM) 2007, 814, 1
16. Zeng, Y.; Meng, L.; Li, X.; Zheng, S. J. Phys. Chem. A 2007, 111, 9093
17. Jackson, R. H. J. Chem. Soc. 1962, 4585
18. Burdett, J. K.; Lawrence, N. J.; Turner, J. J. Inorg. Chem. 1984, 23, 2419
19. Lee, T. J.; Rice, J. E.; Scuseria, G. E.; Schaefer, H. F., III Theor. Chim. Acta 1989, 75, 81
20. Kraka, E.; He, Y.; Cremer, D. J. Phys. Chem. A 2001, 105, 3269
21. Jursic, B. S. J. Mol. Struct. (THEOCHEM) 1999, 459, 23
22. Kuczkowski, R. L. J. Am. Chem. Soc. 1963, 85, 3047
23. Kuczkowski, R. L. J. Am. Chem. Soc. 1964, 86, 3617
24. Kuczkowski, R. L.; Wilson, E. B. J. Am. Chem. Soc. 1963, 85, 2028
25. Minkwitz, R.; Lekies, R.; Lennhoff, D.; Sawatzki, J.; Kadel, J.; Oberhammer, H. Inorg. Chem. 1990, 29, 2587
26. Davis, R. W.; Firth, S. J. Mol. Spectrosc. 1991, 145, 225
27. Shaik, S.; Danovich, D.; Silvi, B.; Lauvergnat, D. L.; Hiberty, P. C. Chem.-Eur. J. 2005, 11, 6358
28. Tonmunphean, S.; Parasuk, V.; Karpfen, A. J. Phys. Chem. A 2001, 106, 438
29. Seel, F.; Budenz, R. Chem. Ber. 1965, 98, 251
30. Gombler, W.; Schaebs, J.; Willner, H. Inorg. Chem. 1990, 29, 2697
31. Brown, R. D.; Burden, F. R.; Pez, G. P. Chem. Commun. (London) 1965, 277b
32. Lösking, O.; Willner, H.; Baumgärtel, H.; Jochim, H. W.; Rühl, E. Z. Anorg. Allg. Chem. 1985, 530, 169
33. Cao, X.; Qian, X.; Qiao, C.; Dianxu, W. Chem. Phys. Lett. 1999, 299, 322
34. Mestres, J.; Forés, M.; Solà, M. J. Mol. Struct. (ThEOCHEM) 1998, 455, 123
35. Steudel, R.; Jensen, D.; Plinke, B. Z. Naturforsch. 1987, 426, 163
36. Beagley, B.; Eckersley, G.; Brown, D.; Tomlinson, D. Trans. Faraday Soc. 1969, 65, 2300
37. Marsden, C. J.; Brown, R. D.; Godfrey, P. D. J. Chem. Soc., Chem. Commun. 1979, 399
38. Haas, A.; Willner, H. Z. Anorg. Allg. Chem. 1979, 454, 17
39. Katryniok, D.; Kniep, R. Angew. Chem., Int. Ed. Engl. 1980, 19, 645
40. Yokoyama, S. (Sharp Corp., Japan). Manufacture of Dielectric Thin Film Device. Japanese Kokai Tokkyo Koho JP-11354505, 1999.
41. Bickelhaupt, F. M.; Baerends, E. J. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; Wiley-VCH: New York, 2000; Vol. 15, p 1.
42. Becke, A. D. J. Chem. Phys. 1986, 84, 4524
43. Becke, A. D. Phys. Rev. A 1988, 38, 3098
44. Perdew, J. P. Phys. Rev. B 1986, 33, 8822
45. Baerends, E. J.; Ziegler, T.; Autschbach, J.; Bashford, D.; Bérces, A.; Bickelhaupt, F. M.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.; Ellis, D. E.; van Faassen, M.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; Ghysels, A.; Giammona, A.; van Gisbergen, S. J. A.; Götz, A. W.; Groeneveld, J. A.; Gritsenko, O. V.; Grüning, M.; Gusarov, S.; Harris, F. E.; van den Hoek, P.; Jacob, C. R.; Jacobsen, H.; Jensen, L.; Kaminski, J. W.; van Kessel, G.; Kootstra, F.; Kovalenko, A.; Krykunov, M. V.; van Lenthe, E.; McCormack, D. A.; Michalak, A.; Mitoraj, M.; Neugebauer, J.; Nicu, V. P.; Noodleman, L.; Osinga, V. P.; Patchkovskii, S.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Rodríguez, J. I.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Seldenthuis, J. S.; Seth, M.; Snijders, J. G.; Solà, M.; Swart, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visscher, L.; Visser, O.; Wang, F.; Wesolowski, T. A.; van Wezenbeek, E. M.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Yakovlev, A. L. ADF2010.01; SCM: Amsterdam, 2010.
46. Te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931
47. Mezey, P. G.; Hass, E.-C. J. Chem. Phys. 1982, 77, 870
48. Mitchell, D. J.; Wolfe, S.; Schlegel, H. B. Can. J. Chem. 1981, 59, 3280
49. Solà, M.; Gonzalez, C.; Tonachini, G.; Schlegel, H. B. Theor. Chim. Acta 1990, 77, 281
50. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41
51. van Lenthe, E.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1996, 105, 6505
52. Grimme, S. J. Comput. Chem. 2006, 27, 1787
53. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
54. Morokuma, K. J. Chem. Phys. 1971, 55, 1236
55. Morokuma, K. Acc. Chem. Res. 1977, 10, 294
56. Kitaura, K.; Morokuma, K. Int. J. Quantum Chem. 1976, 10, 325
57. Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1
58. Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1558
59. Hendra, P. J.; Park, P. J. D. J. Chem. Soc. A 1968, 908
60. Bickelhaupt, F. M.; Hermann, H. L.; Boche, G. Angew. Chem., Int. Ed. 2006, 45, 823
61. Deng, L.; Branchadell, V.; Ziegler, T. J. Am. Chem. Soc. 1994, 116, 10645
62. Bickelhaupt, F. M.; Ziegler, T.; von Ragué Schleyer, P. Organometallics 1996, 15, 1477
63. Misra, A.; Marshall, P. J. Phys. Chem. A 1998, 102, 9056
64. Pauling, L. J. Am. Chem. Soc. 1932, 54, 3570
65. Allen, L. C. J. Am. Chem. Soc. 1989, 111, 9003
66. Gase, W.; Boggs, J. E. J. Mol. Struct. 1984, 116, 207
67. Stevenson, D. P.; Beach, J. Y. J. Am. Chem. Soc. 1938, 60, 2872
68. Meyer, M. J. Mol. Struct. 1992, 273, 99
69. Marsden, C. J.; Beagley, B. J. Chem. Soc., Faraday Trans. II 1981, 77, 2213
70. Marriott, S.; Reynolds, W. F.; Taft, R. W.; Topsom, R. D. J. Org. Chem. 1984, 49, 959