Understanding the physics and chemistry of reaction mechanisms from atomic contributions: A reaction force perspective

Journal of Physical Chemistry A

Volumn 116, Issue 27, 2012, Pages 7419-7423

  Vöhringer Martinez, Esteban ^a   Toro Labbé, Alejandro ^b  

^a UNIVERSITY OF CONCEPCIÓN   (Chile)

^b PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; INTRAMOLECULAR PROTON TRANSFER REACTIONS; INTRINSIC REACTION COORDINATE; MOLECULAR SYSTEMS; REACTION CHEMISTRY; REACTION ENERGETICS; REACTION ENERGY; REACTION FORCES; REACTION MECHANISM; REACTION PATHS; STRUCTURAL CHANGE; THERMODYNAMIC ASPECTS;

ACTIVATION ENERGY; ATOMS; CHARGE TRANSFER; SEPARATION;

REACTION KINETICS;

EID: 84863839481     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp303075k     Document Type: Article

References (16)

1. Toro-Labbé, A. J. Phys. Chem. A 1999, 103, 4398-4403
2. Politzer, P.; Reimers, J. R.; Murray, J. S.; Toro-Labbé, A. J. Phys. Chem. Lett. 2010, 1, 2858-2862
3. Burda, J. V.; Toro-Labbé, A.; Gutiérrez-Oliva, S.; Murray, J. S.; Politzer, P. J. Phys. Chem. A 2007, 111, 2455-2457
4. Rincón, E.; Jaque, P.; Toro-Labbé, A. J. Phys. Chem. A 2006, 110, 9478-9485
5. Haas, K.; Chu, J.-W. J. Chem. Phys. 2009, 131, 144105-144105
6. Jaque, P.; Toro-Labbé, A.; Politzer, P.; Geerlings, P. Chem. Phys. Lett. 2008, 456, 135-140
7. Gutiérrez-Oliva, S.; Herrera, B.; Toro-Labbé, A.; Chermette, H. J. Phys. Chem. A 2005, 109, 1748-1751
8. Vöhringer-Martinez, E.; Toro-Labbé, A. J. Comput. Chem. 2010, 31, 2642-2649
9. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Gaussian 03, Revision D.02; Gaussian, Inc.: Wallingford, CT, 2004.
10. Gonzalez, C.; Schlegel, H. J. Chem. Phys. 1989, 90, 2154-2161
11. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523-5527
12. Fukui, K. Acc. Chem. Res. 1981, 14, 363-368
13. Brokaw, J. B.; Haas, K. R.; Chu, J.-W. J. Chem. Theory Comput. 2009, 5, 2050-2061
14. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO program, Version 3.1; Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 1994.
15. Hammes-Schiffer, S.; Stuchebrukhov, A. A. Chem. Rev. 2010, 110, 6939-6960
16. Duarte, F.; Vöhringer-Martinez, E.; Toro-Labbé, A. Phys. Chem. Chem. Phys. 2011, 13, 7773-7782