Theoretical study of halophilic reactions of stable silylenes with chloro- and bromocarbons

Journal of the American Chemical Society

Volumn 125, Issue 7, 2003, Pages 1714-1715

  Su, Ming Der ^a  

^a KAOHSIUNG MEDICAL UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE; CARBON; CHLORINATED HYDROCARBON; SILANE DERIVATIVE;

ARTICLE; CHEMICAL REACTION KINETICS; ENTHALPY; MOLECULAR STABILITY; REACTION ANALYSIS; THERMODYNAMICS;

EID: 0037442890     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0210751     Document Type: Article

References (9)

1. Haaf, M.; Schmiedl, A.; Schmedake, T. A.; Powell, D. R.; Millevolte, A. J.; Denk, M.; West, R. J. Am. Chem. Soc. 1998, 120, 12714.
2. Moser, D. F.; Bosse, T.; Olson, J.; Moser, J. L.; Guzei, I. A.; West, R. J. Am. Chem. Soc. 2002, 124, 4186.
3. The geometries and energetics of the stationary points on the potential energy surface of Figure 1 have been calculated with the B3LYP method (see refs 4 and 5) in conjunction with the 6-31G* basis set. All of the stationary points have been positively identified as equilibrium structures (the number of imaginary frequency (NIMAG = 0) or transition states (NIMAG = 1)). Relative energies are thus corrected for vibrational zero-point energies (ZPE, not scaled). All calculations were performed using the Gaussian 94 package (see ref 5).
4. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
5. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
6. (c) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
7. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Peterson, 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.; Nanayakara, 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.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
8. As one can see in Scheme 2, the computed structure of the disilane compound agrees well with the available experimental data. Thus, it is believed that the present models with the current method (B3LYP/6-31G*) employed in this study should provide reliable information for the discussion of the reaction mechanism.
9. Bond dissociation energetics (kJ/mol): C-H 338, Si-H 299; C-Cl 397, Si-Cl 406; C-Br 280, Si-Br 368. See: Lide, D. R.; Frederikse, H. P. R. CRC Handbook of Chemistry and Physics; CRC Press: New York, 1998; pp 9-51.