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Table 1.a
Calculated relative free energies (kcal mol-1) for various models
for the reaction between 4
and carbon dioxide. |
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aViewing the table requires a Java-enabled Web browser. Coordinates
are provided for all stationary points upon clicking a hyperlink, and an
animation of selected normal modes is available for transition states with
displacement vectors for each mode shown in yellow. To animate any other of
the 3N-6 normal vibrational modes, right click with the mouse in the viewing
area and select another entry from the model list available from the top menu
item (shown as e.g. model 28/53, where the 28th model is currently
showing out of a total of 53 available). Calculations involve models at the
gas phase or the self-consistent-reaction-field (SCRF/CPCM) level for
solvent=water. Each entry is also linked to an OAI-PMH compliant
institutional data repository shown as dr, which provides
access to full information about each system. Information includes the total
calculated energies via Gaussian checkpoint, logfile and CML
coordinate files. Metadata conforms to the METS specifications. bB3LYP/6-311G(d,p)@298K
cωB97XD/6-311G(d,p)@298K dωB97XD/6-311G(d,p)@175K eTriplet
state, UωB97XD/6-311G(d,p)@175K fAutomerization isomer 3
gReported crystal structure, retrieved using www.ccdc.cam.ac.uk/data_request/cif
and reference code 764868 hTransition state 6 → 2.
i6 jReported
crystal structure, retrieved using www.ccdc.cam.ac.uk/data_request/cif
and reference code 764866. kQTAIM
analysis, showing bond critical points in purple, ring critical points in
yellow and cage critical points in green. Bond paths are based purely on
distance. lValues, at 175K for model F,
which is E with an additional two explicit water molecules added. m for Diels-Alder reaction reported in Ref 5 |
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Model |
ΔG4 + CO2, |
ΔG‡TS(4 + CO2 → 2) |
ΔGreaction (4 + CO2 → 2) |
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A |
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B |
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C |
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D |
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E |
b,dr, c,dr, d,dr [+1.12]d, |
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