Aditional documentation of published papers
Supplementary information of the published articles
Víctor M.Ramírez-Ramírez, Ignacio Nebot-Gil, 'Fate of several hydroxyalkyl isoprene radicals: Formation of hydroxycarbonyl compounds', Chem. Phys.Lett. (2005).
Supporting material
Cartesian coordinates (in Å) of the UMP2/6-31G(d) optimised structures in the Iprod formation reaction.
-
Table 2S
Cartesian coordinates (in Å) of the UMP2/6-31G(d) optimised structures in the IIprod formation reaction.
II O2 IIint TS2 IIprod HOO- Víctor M. Ramírez-Ramírez, Ignacio Nebot-Gil, 'Theoretical study of the OH addition to the endocyclic and exocyclic double bonds of the d-limonene' . Chem. Phys. Lett. (2005)
Supporting information
Table 1S
T 1 diagnostic values, spin eigenvalues of the unrestricted wavefunction and its projection for all stationary points in the OH addition to the d -limonene.
|
Species |
QCISD(T)/6-31G(d) a |
UHF/6-31G(d) |
PUH/6-31G(d) |
|
T 1 |
<S 2 > |
<S 2 >A |
|
|
d -limonene |
0.0101 |
0.000 |
0.000 |
|
OH |
0.0063 |
0.755 |
0.750 |
|
TS1 |
0.0209 |
0.921 |
0.755 |
|
TS2 |
0.0210 |
0.933 |
0.755 |
|
TS3 |
0.0208 |
0.917 |
0.754 |
|
TS4 |
0.0212 |
0.905 |
0.754 |
|
TS5 |
0.0206 |
0.946 |
0.756 |
|
TS6 |
0.0208 |
0.951 |
0.756 |
|
TS7 |
0.0209 |
0.931 |
0.755 |
|
TS8 |
0.0208 |
0.921 |
0.754 |
|
Adduct1 |
0.0109 |
0.763 |
0.750 |
|
Adduct2 |
0.0114 |
0.764 |
0.750 |
|
Adduct3 |
0.0108 |
0.762 |
0.750 |
|
Adduct4 |
0.0108 |
0.763 |
0.750 |
|
Adduct5 |
0.0112 |
0.765 |
0.750 |
|
Adduct6 |
0.0116 |
0.767 |
0.750 |
|
Adduct7 |
0.0107 |
0.763 |
0.750 |
|
Adduct8 |
0.0106 |
0.763 |
0.750 |
a All magnitudes calculated on UMP2/6-31G(d) optimised geometries.
Z-matrix coordinates of all the stationary points involved in the OH addition to the d-limonene.