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Titolo:
Molecular modelling of some para-substituted aryl methyl telluride and diaryl telluride antioxidants
Autore:
Frisell, H; Engman, L;
Indirizzi:
Stora Enso Res, S-65009 Karlstad, Sweden Stora Enso Res Karlstad Sweden S-65009 nso Res, S-65009 Karlstad, Sweden Univ Uppsala, Inst Chem, Dept Organ Chem, S-75121 Uppsala, Sweden Univ Uppsala Uppsala Sweden S-75121 Organ Chem, S-75121 Uppsala, Sweden
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE
, volume: 526, anno: 2000,
pagine: 103 - 114
SICI:
0022-2860(20000810)526:<103:MMOSPA>2.0.ZU;2-2
Fonte:
ISI
Lingua:
ENG
Soggetto:
ORGANOTELLURIUM COMPOUNDS; LIPID-PEROXIDATION; MECHANISM;
Keywords:
antioxidants; aryl methyl tellurides; diaryl tellurides; molecular modelling; radicals;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
15
Recensione:
Indirizzi per estratti:
Indirizzo: Frisell, H Stora Enso Res, Box 9090, S-65009 Karlstad, Sweden Stora Enso Res Box 9090 Karlstad Sweden S-65009 rlstad, Sweden
Citazione:
H. Frisell e L. Engman, "Molecular modelling of some para-substituted aryl methyl telluride and diaryl telluride antioxidants", J MOL STRUC, 526, 2000, pp. 103-114

Abstract

Quantum mechanical calculations using the 3-21G(d) basis-set were performed on some p-substituted diaryl tellurides and aryl methyl tellurides, and the corresponding cationic radicals of these compounds. Calculated relative radical stabilization energies (RSE:s) were shown to correlate with experimentally determined peak oxidation potentials (R = 0.93) and Te-125-NMR chemical shifts (R = 0.91). A good correlation was also observed between the RSE:s and the Mulliken charge at the tellurium atoms (R = 0.97). The results showed that Hartree-Fock calculations using the 3-21G(d) basis set was sufficiently accurate for estimating the impact of p-substituents in aryl tellurides on experimentally determined properties such as peak oxidation potentials and Te-125-NMR chemical shifts. (C) 2000 Elsevier Science B.V. All rights reserved.

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Documento generato il 27/11/20 alle ore 02:25:41