Examination of the hydroperoxy radical and its closed-shell "analogues" - The protonation sites: Topological predictions and ab initio study of the protonated forms

Chemical Physics

Volumn 305, Issue 1-3, 2004, Pages 243-252

  Bil, Andrzej ^a   Latajka, Zdzisław ^a  

^a UNIVERSITY OF WROC AW   (Poland)

Author keywords

AIM; ELF; Peroxy radical; Protonation sites

Indexed keywords

RADICAL;

AB INITIO CALCULATION; ARTICLE; ELECTROCHEMISTRY; GEOMETRY; MATHEMATICAL ANALYSIS; PREDICTION; PROTON TRANSPORT; SURFACE CHARGE; THEORETICAL MODEL;

EID: 4644247320     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.06.062     Document Type: Article

References (18)

1. A. Bil, and Z. Latajka Chem. Phys. Lett. 388 2004 158
2. A. Bil, and Z. Latajka Chem. Phys. 303 2004 43
3. R.F.W. Bader Atoms in Molecules: A Quantum Theory 1994 Oxford University Press Oxford
4. B. Silvi, and A. Savin Nature 371 1994 683
5. A.D. Becke, and K.E. Edgecombe J. Chem. Phys. 92 1990 5397
6. F. Fuster, and B. Silvi Chem. Phys. 252 2000 279
7. R. Krishan, J.S. Binkley, R. Seeger, and J.A. Pople J. Chem. Phys. 72 1980 650
8. A.D. McLean, and G.S. Chandler J. Chem. Phys. 72 1980 5639
9. M.J. Frisch, J.A. Pople, and J.S. Binkley J. Chem. Phys. 80 1984 3265
10. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian 98, Revision A.9, Gaussian, Inc., Pittsburgh PA, 1998.
11. S. Noury, K. Xenophon, F. Fuster, and B. Silvi Comput. Chem. 23 1999 597
12. F.W. Biegler-König, R.F.W. Bader, and Ting-Hua Tang J. Comput. Chem. 3 1982 317
13. R.F.W. Bader, P.J. MacDougall, and C.D.H. Lau J. Am. Chem. Soc. 106 1984 1594
14. R.F.W. Bader, R.J. Gillespie, and P.J. MacDougall J. Am. Chem. Soc. 110 1988 7329
15. R.F.W. Bader Chem. Rev. 91 1991 893
16. R.J. Gillespie, and E.A. Robinson Angew. Chem. Int. Ed. Engl. 35 1996 495
17. D.B. Chesnut J. Phys. Chem. 104 2000 11644
18. P.L.A. Popelier, and P.J. Smith Phys. Chem. Chem. Phys. 3 2001 4208