Journal article
Authors list: Novikovskii, AA; Gunchenko, PA; Prikhodchenko, PG; Serguchev, YA; Schreiner, PR; Fokin, AA
Publication year: 2011
Pages: 1293-1299
Journal: Russian Journal of Organic Chemistry
Volume number: 47
Issue number: 9
ISSN: 1070-4280
DOI Link: https://doi.org/10.1134/S1070428011090053
Publisher: 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.
Citation Styles
Harvard Citation style: 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 Citation style: 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
