Theoretical study of isoelectronic molecules: B6H10, 2-CB5H9, 2,3-C2B4H8, 2,3,4-C3B3H7, and 2,3,4,5-C4B 2H6

Journal of Physical Chemistry A

Volumn 109, Issue 29, 2005, Pages 6580-6586

  Tian, Shan Xi ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BORON COMPOUNDS; CHEMICAL BONDS; EXTRAPOLATION; IONIZATION; PHOTOELECTRON SPECTROSCOPY; PROBABILITY DENSITY FUNCTION;

ELECTRON PROPAGATOR THEORY; IONIZATION POTENTIALS; ISOELECTRONIC MOLECULES; VALENCE STRUCTURES;

MOLECULAR DYNAMICS;

EID: 23844557107     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp051663b     Document Type: Article

References (35)

1. (a) Lipscomb, W. N. Boron Hydrides; W. A. Benjamin, Inc.: New York, 1963.
2. (b) Shore, S. G. Boron Hydride Chemistry; Muetterties, E. L., Ed.; Academic Press: New York, 1975.
3. (c) Onak, T. Comprehensive Organometallic Chemistry; Wilkinson, G., Stone, F. G. A., Abel, E., Eds.; Pergamon: Oxford, England, 1982.
4. Williams, R. E. Adv. Inorg. Radiochem. 1976, 18, 67.
5. Hofmann, M.; Fox, M. A.; Greatrex, R.; Schleyer, P. v. R.; Williams, R. E. Inorg. Chem. 2001, 40, 1790.
6. (a) Fessenbecker, A.; Hergel, A.; Hettrich, R.; Schafer, V.; Siebert, W. Chem. Ber. 1993, 126, 2205.
7. (b) Wrackmeyer, B.; Schanz, H.-J.; Milius, W. Angew. Chem., Int. Ed. Engl. 1997, 36, 75.
8. (a) Brice, V. T.; Johnson, H. D., II; Shore, S. G. J. Chem. Soc., Chem. Commun. 1972, 1128.
9. (b) Brice, V. T.; Johnson, H. D., II; Shore, S. G. J. Am. Chem. Soc. 1973, 95, 6629.
10. (a) Onak, T. P.; Dunks, G. B.; Spielman, J. R.; Gerhart, F. J.; Williams, R. E. J. Am. Chem. Soc. 1966, 88, 2061.
11. (b) Onak, T. P. Inorg. Chem. 1968, 7, 1043.
12. (c) Bramlett, C. L.; Grimes, R. N. J. Am. Chem. Soc. 1966, 88, 4269.
13. Bühl, M.; Schleyer, P. v. R. J. Am. Chem. Soc. 1992, 114, 411.
14. Epstein, I. R.; Tossell, J. A.; Switke, E.; Stevens, R. M.; Lipscomb, W. N. Inorg. Chem. 1971, 10, 171.
15. Reed, A.; Curtiss, L. A.; Weihhold, F. Chem. Rev. 1988, 88, 899.
16. Ulman, J. A.; Fehlner, T. P. J. Am. Chem. Soc. 1978, 100, 449.
17. (a) Ortiz, J. V. J. Chem. Phys. 1996, 104, 7599.
18. (b) Ferreira, A. M.; Seabra, G.; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. In Quantum-Mechanical Prediction of Thermochemical Data; Cioslowski, J., Ed.; Kluwer: Dordrecht, The Netherlands, 2001; p 131.
19. Tian, S. X. J. Phys. Chem. A 2005, 109, 5471.
20. (a) Bartlett, R. J. J. Phys. Chem. 1989, 93, 1697.
21. (b) Kucharski, S. A.; Bartlett, R. J. Adv. Quantum Chem. 1986, 18, 281.
22. (c) Bartlett, R. J.; Stanton, J. F. In Reviews of Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1995; Vol. V., Chapter 2, p 65.
23. Stanton, J. F.; Lipscomb, W. N.; Bartlett, R. J.; McKee, M. L. Inorg. Chem. 1989, 28, 109.
24. NBO, Version 3.1; Glendening, E. D., Reed, J. E., Carpenter, J. E., Weinhold, F.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; 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.; Baboul, A. G.; Stefanov, B. 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.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
26. Schaftenaar, V. MOLDEN; CAOS/CAMM Center, The Netherlands, 1991.
27. (a) Hirschfeld, F. L.; Eriks, K.; Dickerson, R. E.; Lippert, E. L., Jr.; Lipscomb, W. N. Chem. Phys. 1958, 28, 56.
28. (b) Schwoch, D.; Don, B. P.; Burg, A. B.; Beaudet, R. A. J. Phys. Chem. 1979, 83, 1465.
29. (c) Cheung, C.-C. S.; Beaudet, R. A. Inorg. Chem. 1971, 10, 1144.
30. (d) Boer, P. F.; Streib, W. E.; Lipscomb, W. N. Inorg. Chem. 1964, 3, 1666.
31. (e) Pasinski, B. P.; Beaudet, R. A. J. Chem. Phys. 1974, 61, 683.
32. Gunn, S. R.; Green, L. G. J. Phys. Chem. 1961, 65, 2173.
33. b,-B and one B-B bond are replaced with one B-C bond in carborane, which gives the stabilization energy of ca. -0.03 au.
34. Marynick, D. S.; Lipscomb, W. N. J. Am. Chem. Soc. 1972, 94, 8699.
35. Hoffmann, R.; Lipscomb, J. Chem. Phys. 1962, 36, 2179.