4,6-dicarba-8-thia-arachno-nonaborane(10) revisited. Theoretical refinement of its structure

Collection of Czechoslovak Chemical Communications

Volumn 64, Issue 6, 1999, Pages 993-1000

  Hnyk, Drahomir ^a   Hofmann, Matthias ^b,c   Von Schleyer, Paul Ragué ^b,c  

^a INSTITUTE OF INORGANIC CHEMISTRY   (Czech Republic)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c UNIVERSITY OF GEORGIA   (United States)

Author keywords

Ab initio calculations; Boranes; Heteroboranes; NMR spectroscopy; Structure elucidation; Thiaboranes

Indexed keywords

EID: 0033456760     PISSN: 00100765     EISSN: None     Source Type: Journal    
DOI: 10.1135/cccc19990993     Document Type: Article

References (32)

1. Lipscomb W. N.: Boron Hydrides. Benjamin, New York 1963.
2. Beaudet R. A. in: Advances in Boron and the Boranes (J. F. Liebmann, A. Greenberg and R. E. Williams, Eds), Chap. 20, p. 417. VCH Publishers, New York 1988.
3. Hehre W., Radom L., Schleyer P. v. R., Pople J. A.: Ab initia Molecular Orbital Theory. Wiley, New York 1986.
4. See e.g. Smith B. J., Radom L.: J. Am. Chem. Soc. 1990, 112, 7525.
5. Bühl M., Schleyer P. v. R.: J. Am. Chem. Soc. 1992, 114, 477; and references therein.
6. 5 structure: Schleyer P. v. R., Bühl M., Fleischer U., Koch W.: Inorg. Chem. 1990, 29, 153;
7. 10: Bausch J. W., Prakash G. K. S., Bühl M., Schleyer P. v. R., Williams R. E.: Inorg. Chem. 1992, 31, 3060;
8. 12: Hnyk D., Bühl M., Schleyer P. v. R, Volden H. V., Gundersen S., Müller J., Paetzold P.: Inorg. Chem. 1993, 32, 2442;
9. d) For further references, see: Bühl M., Schleyer P. v. R. in: Electron Deficient Boron and Carbon Clusters (G. A. Olah, K. Wade and R. E. Williams, Eds), Chap. 4, p. 113. Wiley, New York 1991;
10. e) Diaz M., Jaballas T., Arias J., Lee H., Onak T.: J. Am. Chem. Soc. 1996, 118, 4405; and references therein;
11. f) Bühl M. in: Encyclopedia of Computational Chemistry (P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer and P. R. Schreiner, Eds), Vol. 3, p. 1835. Wiley, Chichester, U.K. 1998.
12. a) Kutzelnigg W.: Isr. J. Chem. 1980, 19, 193;
13. b) Schindler M., Kutzelnigg W.: J. Chem. Phys. 1982, 76, 1919;
14. c) Kutzelnigg W., Schindler M., Fleischer U.: NMR, Basic Principles and Progress, p. 165. Springer, Berlin-Heidelberg 1990.
15. For reviews, see e.g. a) Wrackmeyer B.: Annu. Rep. NMR Spectrosc. 1988, 20, 61;
16. b) Siedle A. R.: Annu. Rep. NMR Spectrosc. 1988, 20, 205;
17. c) Heřmánek S.: Chem. Rev. 1992, 92, 325; and references therein.
18. Holub J., Štibr B., Hnyk D., Fusek J., Cisařová I., Teixidor F., Viñas C., Plzák Z., Schleyer P. v. R.: J. Am. Chem. Soc. 1997, 119, 7750.
19. Hnyk D., Hofmann M., Schleyer P. v. R., Bühl M., Rankin D. W. H.: J. Phys. Chem. 1996, 100, 3435.
20. Baše K., Heřmánek S., Hanousek F.: J. Chem. Soc., Chem. Commun. 1984, 299.
21. Plešek J., Heřmánek S., Janoušek Z.: Collect. Czech. Chem. Commun. 1977, 42, 785.
22. Williams R. E.: Adv. Inorg. Chem. Radiochem. 1976, 18, 95.
23. Frisch M. J., Trucks G. W., Schlegel H. B., Gill P. M. W., Johnson B. G., Robb M. A., Cheeseman J. R., Keith T., Petterson G. A., Montgomery J. A., Raghavachari K., Al-Laham M. A., Zahrzewski V. G., Ortiz J. V., Foresman J. B., Cioslowski J., Stefanov B. B., Nanayakkra A., Challacombe M., Peng C. Y., Ayala P. Y., Chen Y., Wong M. W., Andres J. L., Replogle E. S., Gomprets R., Martin R. L., Fox D. J., Binkley J. S., Defrees D. J., Baker L., Stewart J. P., Head-Gordon M., Gonzales C., Pople J. A.: Gaussian94, Revision B.2. Gaussian Inc., Pittsburgh (PA) 1995.
24. a) Becke A. D.: J. Chem. Phys. 1993, 98, 5648;
25. b) Lee C., Yang W., Parr R. G.: Phys. Rev. B 1988, 37, 785;
26. c) Vosko S. H., Wilk L., Nusair M.: Can. J. Phys. 1980, 58, 1200.
27. Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Zahrzewski V. G., Montgomery J. A., Stratmann R. E., Burant J. C., Dapprich S., Millam J. M., Daniels A. D., Kudin K. N., Strain M. C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G. A., Ayala P. Y., Cui Q., Morokuma K., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Cioslowski J., Ortiz J. V., Stefanov J. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R. L., Fox D. J., Keith T., Al-Laham M. A., Peng C. Y., Nanayakkara A., Gonzales C., Challacombe M., Gill P. M. W., Johnson B., Chen W., Wong M. W., Andres J. L., Gonzales C., Head-Gordon M., Replogle E. S., Pople J. A.: Gaussian98, Revision A.5. Gaussian Inc., Pittsburgh (PA) 1998.
28. Scott A. P., Radom L.: J. Phys. Chem. 1996, 100, 16502.
29. Huzinaga S.: Approximate Atomic Wave Functions. University of Alberta, Edmonton 1971.
30. Onak T. P., Landesman H. L., Williams R. E., Shapiro I.: J. Phys. Chem. 1959, 21, 51.
31. Tebbe F. N., Garret P. M., Hawthorne M. F.: J. Am. Chem. Soc. 1968, 90, 869.
32. Sands D. E.: J. Am. Chem. Soc. 1965, 87, 1395.