Topological study of intramolecular hydrogen bonding in β-hydroxyethylperoxy radical and β-hydroxyethoxy radical along its dissociation pathway

Physical Chemistry Chemical Physics

Volumn 7, Issue 18, 2005, Pages 3290-3296

  Mandado, Marcos ^a,b   Mosquera, Ricardo A ^b   Van Alsenoy, Christian ^a  

^a UNIVERSITY OF ANTWERP   (Belgium)

^b UNIVERSITY OF VIGO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ETHYLENE GLYCOL DERIVATIVE; FREE RADICAL; HYDROGEN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; METABOLISM; SURFACE PROPERTY;

ETHYLENE GLYCOLS; FREE RADICALS; HYDROGEN; HYDROGEN BONDING; MODELS, MOLECULAR; SURFACE PROPERTIES;

EID: 26244439710     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b507300f     Document Type: Article

References (25)

1. R. F. W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990.
2. R. F. W. Bader, Chem. Rev., 1991, 91, 893.
3. R. F. W. Bader and K. E. Laidig, J. Mol. Struct. (THEOCHEM), 1992, 261, 1.
4. P. L. A. Popelier and R. F. W. Bader, Chem. Phys. Lett., 1991, 189, 542.
5. R. A. Klein, J. Comput. Chem., 2002, 23, 585.
6. M. Mandado, A. M. Graña and R. A. Mosquera, Phys. Chem. Chem. Phys., 2004, 6, 4391.
7. R. A. Klein, J. Am. Chem. Soc., 2002, 124, 13931.
8. L. Vereecken and J. Peeters, J. Phys. Chem. A, 1999, 103, 1768.
9. T. S. Dibble, Chem. Phys. Lett., 1999, 301, 297.
10. S. Olivella, J. M. Bofill and A. Sole, Chem. Eur. J., 2001, 7, 3377.
11. T. S. Dibble, Chem. Phys. Lett., 2002, 355, 193.
12. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzevvski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, GAUSSIAN 03 (Revision C.02), Gaussian, Inc., Wallingford, CT, 2004.
13. R. F. W. Bader, AIMPAC: A suite of programs for the AIM theory, McMaster University, Hamilton, Ontario, Canada L8S4M1. bader@mcmail.cis.mcmaster.ca.
14. MORPHY98, a program written by P. L. A. Popelier with a contribution from R. G. A. Bon, UMIST, Manchester, UK. 1998.
15. P. L. A. Popelier, Chem. Phys. Lett., 1994, 288, 160.
16. T. Clark, A Handbook of Computational Chemistry, John Wiley & Sons, New York, 1985.
17. D. Young, Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, Wiley-Interscience, New York, 2001.
18. G. K. H. Madsen, B. B. Iversen, F. K. Larsen, M. Kapon, G. M. Reisner and F. H. Herbstein, J. Am. Chem. Soc., 1998, 120, 10040.
19. A. J. Kinneging, V. Mom, F. C. Mijlhoff and G. H. Renes, J. Mol. Struct. (THEOCHEM), 1982, 82, 271.
20. J. J. Orlando, G. S. Tyndall, M. Bilde, C. Ferronato, T. J. Walington, L. Vereecken and J. Peeters, J. Phys. Chem. A, 1998, 102, 8116.
21. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A, 2001, 105, 2936.
22. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov and J. A. Pople, J. Chem. Phys., 1998, 109, 7764.
23. A. G. Baboul, L. A. Curtiss, P. C. Redfern and K. Raghavachari, J. Chem. Phys., 1999, 110, 7650.
24. M. T. Carroll and R. F. W. Bader, Mol. Phys., 1988, 65, 695.
25. U. Koch and P. L. A. Popelier, Chem. Phys. Lett., 1994, 288, 160.