Proton transport catalysis in intramolecular rearrangements: A density functional theory study

Chemical Physics Letters

Volumn 464, Issue 4-6, 2008, Pages 271-275

  Campodónico, Paola R ^a   Andrés, Juan ^b   Aizman, Arie ^c   Contreras, Renato ^d  

^a UNIVERSIDAD DEL DESARROLLO   (Chile)

^b UNIVERSITAT JAUME I   (Spain)

^c DEPARTAMENTO DE FÍSICA   (Chile)

^d UNIVERSITY OF CHILE   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CHEMICAL BONDS; ELECTRON TRANSITIONS; ISOMERIZATION; ISOMERS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; PROTON TRANSFER; PROTONS;

A-DENSITY; CHARGE CAPACITIES; CONCEPTUAL DENSITY FUNCTIONAL THEORY; DOUBLE BONDS; EXPERIMENTAL OBSERVATIONS; GAS-PHASE ISOMERIZATION; HIGH ENERGIES; INTRAMOLECULAR REARRANGEMENTS; LOWER ENERGIES; NUCLEOFUGALITY; PROTON TRANSFER CATALYSIS; PROTON TRANSPORT; PROTONATED MOLECULES; PULL EFFECT; REACTIVITY INDICES; THIRD BODIES; TRANSITION STATE;

DENSITY FUNCTIONAL THEORY;

EID: 53549102469     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.09.032     Document Type: Article

References (25)

1. Bohme D.K. Int. J. Mass Spectrosc. Ion Processes 115 (1992) 95
2. Chalk A.J., and Radom L. J. Am. Chem. Soc. 121 (1999) 1574
3. Smith D.M., Golding B.T., and Radom L. J. Am. Chem. Soc. 123 (2001) 1664
4. Fructos M.R., Belderrain T.R., Nicasio M.C., Nolan S.P., Kaur H., Díaz-Requejo M.M., and Pérez P.J. J. Am. Chem. Soc. 126 (2004) 10846
5. Chalk A.J., and Radom L. J. Am. Chem. Soc. 119 (1997) 7573
6. Contreras R., Andrés J., Safont V.S., Campodónico P., and Santos J.G. J. Phys. Chem. A 107 (2003) 5588
7. Campodónico P.R., Aizman A., and Contreras R. Chem. Phys. Lett. 422 (2006) 204
8. Cedillo A., Contreras R., Galván M., Aizman A., Andrés J., and Safont V.S. J. Phys. Chem. A 111 (2007) 2442
9. Jaramillo P., Pérez P., and Fuentealba P.J. Phys. Org. Chem. 20 (2007) 1050
10. Jaramillo P., Fuentealba P., and Pérez P. Chem. Phys. Lett. 427 (2006) 421
11. Jaramillo P., Pérez P., Contreras R., Tiznado W., and Fuentealba P. J. Phys. Chem. A 110 (2006) 8181
12. Parr R.G., Szentpaly L.V., and Liu S. J. Am. Chem. Soc. 121 (1999) 1922
13. Ayers P.W., Anderson J.S.M., and Bartolotti L. J. Int. J. Quant. Chem. 101 (2005) 520
14. Campodónico P.R., Aizman A., and Contreras R. Chem. Phys. Lett. 422 (2006) 340
15. Campodónico P.R., Andrés J., Aizman A., and Contreras R. Chem. Phys. Lett. 439 (2007) 177
16. Campodónico P.R., Pérez C., Aliaga M., Gazitúa M., and Contreras R. Chem. Phys. Lett. 447 (2007) 375
17. Ayers P.W., Anderson J.S.M., Rodriguez J.I., and Zawed Z. Phys. Chem. Chem. Phys. 7 (2005) 1918
18. Heer B., and Maussner A. Dynamic General Equilibrium Modeling: Computational Methods and Applications (2005), Springer, New York
19. Ayers P.W., and Parr R.G.J. Am. Chem. Soc. 123 (2001) 2007
20. Pérez P., Contreras R., Vela A., and Tapia O. Chem. Phys. Lett. 269 (1997) 419
21. Florian J., and Scheiner S. J. Comp. Chem. 15 (1994) 553
22. M.J. Frisch et al., Gaussian 98, Revision A.6, Gaussian, Inc., Pittsburgh, PA, 1998.
23. Contreras R., Fuentealba P., Galván M., and Pérez P. Chem. Phys. Lett. 304 (1999) 405
24. Legon A.C., and Millen D.J. J. Am. Chem. Soc. 109 (1987) 356
25. Lias S.G., Bartmess J.E., Liebman J.F., Holmes J.L., Levin R.D., and Mallard W.G. J. Phys. Chem. Ref. Data Suppl. 17 (1988)