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Theoretical prediction of the ionization energies of the radicals: 1-Methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals
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10.1063/1.2774972
/content/aip/journal/jcp/127/15/10.1063/1.2774972
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2774972

Figures

Image of FIG. 1.
FIG. 1.

The optimized structures for (a) cyclopropylmethyl radical/cation and (b) cyclobutyl radical and the planar- cation at the level. The bond lengths (in Å) of cations are in bold font, while those of radicals are in italic font.

Image of FIG. 2.
FIG. 2.

The optimized structures for (a) asymmetric bicyclobutonium and (b) bicyclobutonium at the level. The bond lengths (in Å) of the cations are in bold font.

Tables

Generic image for table
Table I.

Individual energy corrections to the IE calculations of 2-methylallyl and cis-/trans-1-methylallyl radicals using the CCSD(T)/CBS method. All energy differences and IEs are in eV.

Generic image for table
Table II.

Individual energy corrections to the IE calculations of the cyclopropylmethyl and cyclobutyl radicals using the CCSD(T)/CBS method. All energy differences and IEs are in eV.

Generic image for table
Table III.

Comparisons of the CCSD(T)/CBS (in bold font) and values (in kJ/mol) for the radicals and cations with available experimental data (in normal font).

Generic image for table
Table IV.

Individual energy corrections to the atomization energies for the 2-methylallyl, 1-methylallyl, cyclopropylmethyl, and cyclobutyl radicals and their cations. All energies are in kJ/mol.

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/content/aip/journal/jcp/127/15/10.1063/1.2774972
2007-10-15
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical prediction of the ionization energies of the C4H7 radicals: 1-Methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2774972
10.1063/1.2774972
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