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Structure, epr parameters, and reactivity of organic free radicals from a density functional approach

✍ Scribed by Barone, Vincenzo


Book ID
120074300
Publisher
Springer
Year
1995
Tongue
English
Weight
1007 KB
Volume
91
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Structure and EPR parameters of CuC2H2 f
✍ Vincenzo Barone; RenΓ© Fournier; Franca Mele; Nino Russo; Carlo Adamo πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 379 KB

The structure, binding energy and harmonic force field of CuC2H e have been studied using local and gradient-corrected density functionals. All the functionals indicate that the 2~ electronic state of a C s vinylic structure corresponds to the absolute energy minimum, whereas the 2A 2 electronic sta

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The structures and EPR parameters of fluorinated vinyl radicals have been investigated by the density functional approach. Comparison with conventional post-Hartree-Fock methods shows that DF results are competitive with MP2 results for geometries and harmonic frequencies and with coupled cluster c