Molecular mechanics calculations of 10-vertex boron cage compounds

Inorganic Chemistry

Volumn 39, Issue 15, 2000, Pages 3140-3147

  Suponitsky, Kyrill Yu ^a,b   Timofeeva, Tatjana V ^b   Allinger, Norman L ^c  

^a A N NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS   (Russian Federation)

^b NEW MEXICO HIGHLANDS UNIVERSITY   (United States)

^c UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORANE DERIVATIVE; BORON DERIVATIVE; CARBORANE DERIVATIVE; METAL DERIVATIVE;

ARTICLE; CALCULATION; CHEMICAL BINDING; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR MODEL; STATISTICAL ANALYSIS;

EID: 0034709833     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic991155e     Document Type: Article

References (61)

1. (a) Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551-8566.
2. (b) Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8566-8575.
3. (c) Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8576-8582. (Available to all users from Tripos Associates, 1699 S. Hanley Rd., St. Louis, MO 63144, and to academic users only from the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN 47405.)
4. (a) Timofeeva, T. V.; Allinger, N. L.; Buehl, M.; Mazurek, U. Russ. Chem. Bull. 1994, 43, 1795-1801.
5. (b) Timofeeva, T. V.; Mazurek, U.; Allinger, N. L. J. Mol. Struct., THEOCHEM 1996, 363, 35-42.
6. (c) Timofeeva, T. V.; Suponitsky, K. Yu.; Yanovsky, A. I.; Allinger, N. L. J. Organomet. Chem. 1997, 536-537, 481-488.
7. (d) Suponitsky, K. Yu.; Timofeeva, T. V.; Chizhevsky, I. T.; Zinevich, T. V.; Allinger, N. L. Russ. Chem. Bull. 1998, 47, 596-601.
8. (a) Burkert, U.; Allinger, N. L. Molecular Mechanics; American Chemical Society: Washington, DC, 1982.
9. (b) Rappe, A. K.; Casewit, C. J. Molecular Mechanics Across Chemistry; University Science Books: Sausalito, CA, 1997.
10. Plešek, J. Chem. Rev. 1992, 92, 269-278.
11. Grimes, R. N. Carboranes; Academic Press: New York, 1970.
12. Williams, R. E. Pure Appl. Chem. 1972, 29, 569-583.
13. Douglass, A. G.; Czuprynski, K.; Mierzwa, M.; Kaszynski, P. Chem. Mater. 1998, 10, 2399-2402 and references therein.
14. (a) Hardy, G. E.; Callahan, K. P.; Strouse, C. E.; Hawthorne, M. F. Acta Crystallogr. 1976, B32, 264-266.
15. (b) Delaney, M. S.; Knobler, C. B.; Hawthorne, M. F. Inorg. Chem. 1981, 20, 1341-1347.
16. (a) Hawthorne, M. F. Pure Appl. Chem. 1991, 63, 327-334.
17. (b) Hawthorne, M. F. Angew. Chem., Int. Ed. Engl. 1993, 32, 950-984.
18. (c) Soloway, A. H.; Tjarks, W.; Barnum, B. A.; Rong, F.-G.; Barth, R. F.; Codogni. I. M.; Wilson, J. G. Chem. Rev. 1998, 98, 1515-1562.
19. Hoffmann, R.; Lipscomb, W. N. J. Chem. Phys. 1962, 36, 2179-2189.
20. King, R. B.; Rouvray, D. H. J. Am. Chem. Soc. 1977, 99, 7834-7840.
21. Aihara, J. J. Am. Chem. Soc. 1978, 100, 3339-3342.
22. (a) Stone, A. J. Inorg. Chem. 1981, 20, 563-571.
23. (b) Stone, A. J.; Alderton, M. J. Inorg. Chem. 1982, 21, 2297-2302.
24. (a) Jemmis, E. D. J. Am. Chem. Soc. 1982, 104, 7071-7020.
25. (b) Jemmis, E. D.; Schleyer, P. v. R. J. Am. Chem. Soc. 1982, 104, 4781-4788.
26. Ott, J. J.; Gimarc, B. M. J. Am. Chem. Soc. 1986, 108, 4303-4308.
27. Bader, R. F. W.; Legare, D. A. Can. J. Chem. 1992, 70, 657-676.
28. (a) Schleyer, P. v. R.; Najafian, K. Inorg. Chem. 1998, 37, 3454-3470.
29. (b) Schleyer, P. v. R.; Subramanian, G.; Jiao, H.; Najafian, K.; Hofmann M. In Advances in Boron Chemistry; Siebert, W., Ed.; The Royal Society of Chemistry: Cambridge, England, 1997.
30. See for example: (a) Ott, J. J.; Gimarc, B. M. J. Comput. Chem. 1986, 7, 673-692.
31. (b) Buehl, M.; Schleyer, P. v. R. J. Am. Chem. Soc. 1992, 114, 477-491.
32. (c) Mckee, M. L. J. Am. Chem. Soc. 1988, 110, 4208-4212;
33. (d) Mckee, M. L. J. Phys. Chem. 1992, 96, 1679-1683.
34. (e) Wales, D. J.; Stone, A. J. Inorg. Chem. 1987, 26, 3845-3850.
35. (f) Wales, D. J. J. Am. Chem. Soc., 1993, 115, 1557-1567.
36. (g) Gimarc, B. M.; Ott, J. J. J. Am. Chem. Soc. 1987, 109, 1388-1392.
37. (a) Timofeeva, T. V.; Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1995, 117, 7452-7459.
38. (b) Slovokhotov, Yu. L.; Timofeeva, T. V.; Sruchkov, Yu. T. Z. Strukt. Khim. (Engl. Trans.) 1987, 28, 463-471.
39. Timofeeva, T. V.; Slovokhotov, Yu. L.; Sruchkov, Yu. T. Dokl. Akad. Nauk SSSR, Ser. Khim. 1987, 294, 1173-1176.
40. Doman, T. N.; Landis, C. R.; Bosnich, B. J. Am. Chem. Soc. 1992, 114, 7264-7272.
41. Lauher, J. W. J. Am. Chem. Soc. 1986, 108, 1521-1531.
42. Schneider, A. M.; Behrens, P. Chem. Mater. 1998, 10, 679-681.
43. (a) Menger, F. M.; Sherrod, M. J. J. Am. Chem. Soc. 1988, 110, 8606-8611.
44. (b) Thiem, H.-J.; Brandl, M.; Breslow, R. J. Am. Chem. Soc. 1988, 110, 8612-8616.
45. Adams, R. M. Pure Appl. Chem. 1972, 30, 681-710.
46. Allen, F. N.; Kennard, O. Chem. Des. Auto. News 1993, 8, 31-37.
47. (a) Leites, L. A. Chem. Rev. 1992, 92, 279-323.
48. (b) Table 16 in ref 26a.
49. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B. Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzales, C.; Pople, J. A. Gaussian 94, Revizion E.2; Gaussian Inc.: Pittsburgh, PA, 1995.
50. Takano, K.; Izuho, M.; Hosoya, H. J. Phys. Chem. 1992, 96, 6962-6969.
51. Nachtigal, C.; Preetz, W. Z. Anorg. Allg. Chem. 1996, 622, 2057-2060.
52. Domenicano, A. In Accurate Molecular Structures: Their Determination and Importance; Domenicano, A., Hargittai, I., Eds.; Oxford University Press: Oxford, New York, 1992.
53. Ng, L.-L.; Ng, B. K.; Shelly, K.; Knobler, C. B.; Hawthorne, M. F. Inorg. Chem. 1991, 30, 4278-4280.
54. Orlova, A. M.; Sivaev, I. B.; Lagun, V. L.; Katser, S. B.; Solntsev, K. A.; Kuznetsov, N. T. Koord. Khim. 1993, 19, 116-121.
55. Siriwardane, U.; Chu, S. S. C.; Hosmane, N. S.; Zhang, G.; Zhu, W.; Zhu, H. Acta Crystallogr. 1989, C45, 294-297.
56. Jasper, S. A. Jr.; Jones, R. B.; Mattern, J.; Huffman, J. C.; Todd, L. J. Inorg. Chem. 1994, 33, 5620-5624.
57. Schwalbe, C. H.; Lipscomb, W. N. Inorg. Chem. 1971, 10, 160-170.
58. Ng, L.; Ng, B. K.; Knobler, C. B.; Hawthorne, M. F. Inorg. Chem. 1992, 31, 3669-3671.
59. Kitaigorodskii, A. I. Organic Chemical Crystallography; Consultants Bureau: New York, 1961.
60. (a) Li, F.; Shelly, K.; Kane, R. R.; Knobler, C. B.; Hawthorne, M. F. J. Am. Chem. Soc. 1996, 118, 6506-6507.
61. (b) Li, F.; Shelley, K.; Kane, R. R.; Knobler, C. B.; Hawthorne, M. F. Angew. Chem., Int. Ed. Engl. 1996, 35, 2646-2649.