How strong is the gallium≡gallium triple bond? Theoretical compliance matrices as a probe for intrinsic bond strengths

Journal of the American Chemical Society

Volumn 122, Issue 25, 2000, Pages 6045-6047

  Grunenberg, Jörg ^a   Goldberg, Norman ^a,b  

^a TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

^b Department of Molecular Biology and Genetics   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GALLIUM;

ARTICLE; CHEMICAL BOND; METAL BINDING; MOLECULAR INTERACTION;

EID: 0034725366     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja994148y     Document Type: Article

References (40)

1. Wilson, E. Chem. Eng. News 1998, 76, 12.
2. Pople, J. A. Angew. Chem., Int. Ed. Engl. 1999, 38, 1894.
3. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
4. Reed, A. E.; Weinhold, F. J. Chem. Phys. 1985, 83, 1736.
5. Wiberg, K. B. Tetrahedron 1968, 24, 1083.
6. Bader, R. F. W. J. Phys. Chem. 1985, 18, 9.
7. Silvi, B.; Savin, A. Nature 1994, 371, 683.
8. England, W.; Salmon, L. S.; Ruedenberg, K. Topics in Current Chemistry; Springer-Verlag: Berlin, 1971; Vol. 23.
9. Note that only the complete matrix of the force constants has any physical chemical implication. In principle, it makes no difference if the force constants are determined theoretically (via the second derivatives of the molecular energy) or experimentally (via measured vibrational data). Nevertheless, in the case of large and unsymmetrical molecules there is no way to determine the complete matrix of force constants experimentally, because there are many more individual force constants than vibrational energies. On the other hand, the calculation of the complete Hessian matrices, using quantum chemical methods is only limited by the computing time. See: Califano, S. Vibrational States; 1st ed.; John Wiley & Sons: London, NewYork, Sydney, Tokyo, 1976.
10. For a recently published AFM (atomic force microscope) experiment which actually measured the rupture of a single covalent bond, see: Grandbois, M.; Beyer, M.; Rief, M.; Clausen-Schaumann, H.; Gaub, H. E. Science 1999, 283, 1727.
11. Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations; Dover: New York, 1989.
12. Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J. Am. Chem. Soc. 1979, 101, 2550.
13. Cioslowski, J.; Mixon, S. T. J. Am. Chem. Soc. 1991, 113, 4142.
14. Kozlowski, P. M.; Jarzecki, A. A.; Pulay, P. J. Phys. Chem. 1996, 100, 7007.
15. Politzer, P.; Ranganathan, S. Chem. Phys. Lett. 1986, 124, 527-530.
16. Goldman, A. S. J. Am. Chem. Soc. 1996, 118, 12159.
17. Masuda, S.; Torii, H.; Tasumi, M. J. Phys. Chem. 1996, 100, 15328.
18. Christen, D.; D., G. O.; Kadel, J.; Kirchmeier, R. L.; Mack, H. G.; Oberhammer, H.; Shreeve, J. M. J. Am. Chem. Soc. 1991, 113, 9131.
19. Taylor, W. T.; Pitzer, K. S. J. Res. Natl. Bur. Stand. (U.S.) 1947, 38, 1.
20. Decius, J. C. J. Chem. Phys. 1962, 38, 241.
21. Ochsenfeld C., Head-Gordon, M. Chem. Phys. Lett. 1997, 270, 399.
22. Grunenberg, J.; Herges, R. J. Comput. Chem. 1997, 18, 2050.
23. Klinkhammer, K. W. Angew. Chem. 1997, 21, 2414.
24. Dagani, R. Chem. Eng. News 1998, March, 31-35.
25. Robinson, G. H. Acc. Chem. Res. 1999, 32(9), 773
26. Su, J.; Li, X. W.; Crittendon, R. C.; Robinson, G. H. J. Am. Chem. Soc. 1997, 119, 5471.
27. Xie, Y.; Grev, R. S.; Gu, J.; Schaefer, H. F., III; Schleyer, P. v. R.; Su, J.; Li, X.-W.; Robinson, G. H. J. Am. Chem. Soc. 1998, 120, 3773.
28. Bytheway, I.; Lin, Z. J. Am. Chem. Soc. 1998, 120, 12133.
29. Xie, Y.; Schaefer, H. F., III; Robinson, G. H. Chem. Phys. Lett. 2000, 317, 174.
30. Cotton, F. A.; Cowley, A. H.; Feng, X. J. Am. Chem. Soc. 1998, 120, 1795.
31. Olmstead, M. M.; Simons, R. S.; Powers, P. P. J. Am. Chem. Soc. 1997, 119, 11705.
32. Allen, T. L.; Fink, W. H.; Power, P. P. J. Chem. Soc., Dalton Trans. 2000, 407.
33. 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.; 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. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
34. Press: W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. In Numerical Recipes in Fortran: The Art of Scientific Computing; Cambridge University Press: Cambridge, 1994.
35. Apeloig, Y. In The Chemistry of Organic Silicon Compounds; Apeloig, Y., Ed.; Wiley: New York, 1989.
36. Driess, M.; Grützmacher, H. Angew. Chem., Int. Ed. Engl. 1996, 35, 828.
37. 2).
38. Bauernschmitt, R.; Ahlrichs, R. J. Chem. Phys. 1996, 104, 9047.
39. Schlegel, H. B., McDouall J. J. W. In Computational Advances in Organic Chemistry; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1991; pp 167-185.
40. 2 depending on the definition of the internal coordinates.