Abstract
Acyclic and cyclic structures and total energies of radicals HO4⋅ CH3O4⋅ and C2H5O4· were calculated by ab initio quantum chemical methods. Depending on the computational method and basis sets used, the cyclic conformer of the HO4· radical is 4.8 to 7.3 kJ mol-1 more stable than the acyclic one. For the first two representatives of the homologous series of alkyl tetraoxyl radicals, CH3O4· and C2H5O4, MP2/6-311++G** calculations predict insignificant energy differences (1.2 kJ mol-1) between six-membered cyclic and acyclic conformers. Apparently, these radicals can exist in both forms.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Atmosfera. Spravochnik [The Atmosphere. A Handbook], Gidrometeoizdat, Leningrad, 1991, 510 pp. (in Russian).
A. J. C. Varandas, L. Zhang, Chem. Phys. Lett., 2000, 331, 474.
M. M. Silaev, Khim. Vys. Energ., 2008, 42, 124 [High Energy Chem. (Engl. Transl.), 2008, 42, 95].
J. S. Francisco, I. H. Williams, Int. J. Chem. Kinet., 1988, 20, 455.
H. Okabe, Photochemistry of Small Molecules, A Wiley-Interscience Publication—Wiley and Sons, New York—Chichester—Brisbane—Toronto, 1978.
D. Bahnemann, E. J. Hart, J. Phys. Chem., 1982, 86, 252.
J. Staehelin, R. E. Bühler, J. Hoigné, J. Phys. Chem., 1984, 88, 5999.
R. E. Bühler, J. Staehelin, J. Hoigné, J. Phys. Chem., 1984, 88, 2560.
D. J. McKay, J. S. Wright, J. Am. Chem. Soc., 1998, 120, 1003.
F. Cacace, G. de Petris, F. Pepi, A. Troiani, Science, 1999, 285, 81.
M. M. Silaev, Oxid. Commun., 1999, 22, 159.
E. H. Timokhina, K. B. Bozhenko, A. E. Gekhman, N. I. Moiseeva, I. I. Moiseev, Dokl. Akad. Nauk, 2002, 384, 645 [Dokl. Phys. Chem. (Engl. Transl.), 2002, 384, 134].
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, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, J. A. Pople, GAUSSIAN 98, Revision A.7, Gaussian, Inc., Pittsburgh (PA), 1998.
Author information
Authors and Affiliations
Corresponding author
Additional information
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 479–482, March, 2009.
Rights and permissions
About this article
Cite this article
Trushkov, I.V., Silaev, M.M. & Chuvylkin, N.D. Acyclic and cyclic forms of the radicals HO4⋅ CH3O4⋅ and C2H5O4·: ab initio quantum chemical calculations. Russ Chem Bull 58, 489–492 (2009). https://doi.org/10.1007/s11172-009-0044-0
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11172-009-0044-0