Journalartikel

Jahr der Veröffentlichung: 2011

Seiten: 1293-1299

Zeitschrift: Russian Journal of Organic Chemistry

Bandnummer: 47

Heftnummer: 9

ISSN: 1070-4280

DOI Link: https://doi.org/10.1134/S1070428011090053

Verlag: Springer

Abstract: 
The structures of sigma-radical cations formed by ionization of adamantane, twistane, noradamantane, cubane, 2,4-dehydroadamantane, and protoadamantane were optimized at the B3LYP, B3LYP-D, M06-2X, B3PW91, and MP2 levels of theory using 6-31G(d), 6-311+G(d,p), 6-311+G(3df,2p), cc-PVDZ, and cc-PVTZ basis sets. On the whole, single-configuration approximations consistently describe the structure and transformations of the examined sigma-radical cations. The best correlations (r = 0.97-0.98) between the calculated adiabatic ionization potentials and experimental oxidation (anodic) potentials of hydrocarbons were obtained in terms of B3PW91 approximation.

Harvard-Zitierstil: Novikovskii, A., Gunchenko, P., Prikhodchenko, P., Serguchev, Y., Schreiner, P. and Fokin, A. (2011) Comparative theoretical and experimental analysis of hydrocarbon sigma-radical cations, Russian Journal of Organic Chemistry, 47(9), pp. 1293-1299. https://doi.org/10.1134/S1070428011090053

APA-Zitierstil: Novikovskii, A., Gunchenko, P., Prikhodchenko, P., Serguchev, Y., Schreiner, P., & Fokin, A. (2011). Comparative theoretical and experimental analysis of hydrocarbon sigma-radical cations. Russian Journal of Organic Chemistry. 47(9), 1293-1299. https://doi.org/10.1134/S1070428011090053