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Molecular orbital study of the isotropic hyperfine coupling constants of hydroquinone and tetramethylhydroquinone cation radicals (1997)

Eloranta, J., Suontamo, R., & Vuolle, M. (1997). Molecular orbital study of the isotropic hyperfine coupling constants of hydroquinone and tetramethylhydroquinone cation radicals. Journal of Chemical Society, Faraday Transactions, 93(18), 3313-3317. https://doi.org/10.1039/a701894k

JYU-tekijät tai -toimittajat

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Eloranta, Jussi; Suontamo, Reijo; Vuolle, Mikko

Lehti tai sarja: Journal of Chemical Society, Faraday Transactions

Julkaisuvuosi: 1997

Volyymi: 93

Lehden numero: 18

Artikkelin sivunumerot: 3313-3317

Julkaisumaa: Britannia

Julkaisun kieli: englanti

DOI: https://doi.org/10.1039/a701894k

Julkaisun avoin saatavuus: Ei avoin

Julkaisukanavan avoin saatavuus: 

Tiivistelmä

The isotropic hyperfine coupling constants (IHFC) of hydroquinone and tetramethylhydroquinone cation radicals have been studied with the UB3LYP and UB3PW91 density functional methods. The ability of various basis sets to reproduce the experimental IHFCs was tested. The effects of the zero-point and temperature-dependent torsional oscillations of the hydroxy groups to the IHFCs were calculated by solving the torsional Schrödinger equation. Consideration of torsional zero-point and temperature-dependent oscillations were essential in order to reproduce the hydroxy proton IHFC experimental results with the computational methods. The applied theory predicts a considerable temperature dependence for the hydroxy proton IHFC and a very small temperature dependence for the ring-proton IHFCs in both cis and trans isomers.

Vapaat asiasanat: MO laskut; kationiradikaalit; hyperhienot kytkentävakiot

Liittyvät organisaatiot

OKM-raportointi: Kyllä

Alustava JUFO-taso: Not rated