Hydrogen bond vs proton transfer between neutral molecules in the gas phase

Journal of Physical Chemistry A

Volumn 105, Issue 31, 2001, Pages 7481-7485

  Alkorta, Ibon ^a   Rozas, Isabel ^a   Mó, Otilia ^b   Yáñez, Manuel ^b   Elguero, José ^a  

^a INSTITUTO DE QUÍMICA MÉDICA   (Spain)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDITY; ALKALINITY; IONIZATION; PROBABILITY DENSITY FUNCTION; PROTONS;

MOLECULAR ORBITALS;

HYDROGEN BONDS;

EID: 0035833814     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0116407     Document Type: Article

References (18)

1. Bürgi, H.-B.; Dunitz, J. D. Acc. Chem. Res. 1983, 16, 153.
2. Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond. IUCr Monographs on Crystallography, Oxford Science Publications: Oxford University Press, New York, 1999; p 21.
3. Catalán, J. J. Org. Chem. 1999, 64, 1908.
4. Alkorta, I.; Elguero, J. J. Phys. Chem. A 1999, 103, 272.
5. Rozas, I.; Alkorta, I.; Elguero, J. J. Am. Chem. Soc. 2000, 122, 11154.
6. Mó, O.; Yañez, M.; Elguero, J. Phys. Chem. Chem. Phys. 2001, in press.
7. Legon, A. C.; Rego, C. A. J. Chem. Phys. 1989, 90, 6867.
8. Legon, A. C.; Wallwork, A. L.; Rego, C. A. J. Chem. Phys. 1990, 92, 6397.
9. Barnes, A. J.; Legon, A. C. J. Mol. Struct. 1998, 448, 101.
10. Ramos, M.; Alkorta, I.; Elguero, J.; Golubev, N. S.; Denisov, G. S.; Benedict, H.; Limbach, H. H. J. Phys. Chem. A 1997, 101, 9791.
11. Jordan, M. J. T.; Del Bene, J. E. J. Am. Chem. Soc. 2000, 122, 2101.
12. 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.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
13. NIST Standard Reference Database Number 69, February 2000 release.
14. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899
15. Glukhovtsev, M. N.; Pross, A.; McGrath, M. P.; Radom, L. J. Chem. Phys. 1995, 103, 1878.
16. Legon, A. C. Chem. Soc. Rev. 1993, 22, 153.
17. Alkorta, I.; Elguero, J. Struct. Chem. 1999, 10, 157.
18. Brown, I. D. Acta Crystallogr., Sect. B 1992, 48, 553.