Theoretical study of the effects of protonation and deprotonation on bond dissociation energies of second-row elements: Comparison with first-row elements

Journal of the American Chemical Society

Volumn 119, Issue 18, 1997, Pages 4214-4219

  Boyd, Susan L ^a   Boyd, Russell J ^b  

^a MOUNT SAINT VINCENT UNIVERSITY   (Canada)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; DISSOCIATION; HYDROGEN BOND; PROTON TRANSPORT;

EID: 0030907858     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9619770     Document Type: Article

References (15)

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5. All abbreviations used herein for standard ab initio methods are explained in references 8 and 9.
6. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; DeFrees, D. J.; Baker, D. J.; Stewart, J. J. P.; Pople, J. A. GAUSSIAN 92, Revision A; Gaussian, Inc.: Pittsburgh, PA, 1992.
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.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; 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, D. J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
8. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
9. Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian, Inc.: Pittsburgh, PA, 1996.
10. Ochterski, J. W.; Petersson, G. A.; Wiberg, K. B. J. Am. Chem. Soc. 1995, 117, 11299. (Data are from Table 5, G2 column, with 1.5 kcal/ mol (6.3 kJ/mol) added for approximate correction to 298 K.)
11. Pauling, L. The Nature of the Chemical Bond, 3rd ed.: Cornell University Press: Ithaca, NY, 1960; Chapter 3. See also ref 2.
12. χ= 1.0 for Li and 4.0 for F) and obtained from the bond critical point model, according to which the electronegativity of group X is calculated from the topological properties of the electron density at the bond critical point of HX.
13. Shriver, D. F.; Atkins, P. W.; Langford, C. H. In Inorganic Chemistry, 2nd ed.; Freeman: New York, 1994; pp 75 and 76.
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