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- aggregation classification "A1".
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2008".
- aggregation hasFormat 483861.bibtex.
- aggregation hasFormat 483861.csv.
- aggregation hasFormat 483861.dc.
- aggregation hasFormat 483861.didl.
- aggregation hasFormat 483861.doc.
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- aggregation hasFormat 483861.yaml.
- aggregation isPartOf urn:issn:1089-5639.
- aggregation language "eng".
- aggregation publisher "AMER CHEMICAL SOC".
- aggregation subject "Technology and Engineering".
- aggregation title "Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals".
- aggregation abstract "Carbon-hydrogen bond dissociation enthalpy (BDE) values are computed for the class of benzylic radicals. An extended and representative set of large methylated polyaromatics has been submitted to an accurate computational Study using various levels of theory. The hybrid B3P86 as well as two contemporary functionals (BMK and M05-2X) are applied. For a selection of species, the suitability of the DFT methods is validated through comparison with high-level G3(MP2)-RAD and SCS-ROMP2 results. The influence of the polyaromatic environment on the BDE results is thoroughly discussed. The results are compared with other hydrocarbon radical types in order to obtain a generalized radical stability scale. In order to complete this investigation, also carbon-carbon BDE values have been calculated, giving information about the influence of the local environment on removing the methyl group from the polyaromatic.".
- aggregation authorList BK569859.
- aggregation endPage "13573".
- aggregation issue "51".
- aggregation startPage "13566".
- aggregation volume "112".
- aggregation isDescribedBy 483861.
- aggregation similarTo jp801551c.
- aggregation similarTo LU-483861.