Computational data for Synthesis and Reactions of Benzannulated Spiroaminals; Tetrahydrospirobiquinolines
DOI: 10.14469/hpc/2098 Metadata
Created: 2017-01-19 16:34
Last modified: 2017-03-28 15:30
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 09 Rev D.01 and E.01 calculations using keywords b3lyp scrf=(cpcm,solvent=ethanol) def2tzvpp empiricaldispersion=gd3bj integral=(acc2e=12,grid=ultrafine)
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2099 | Synthesis and Reactions of Benzannulated Spiroaminals; Tetrahydrospirobiquinolines |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/2070 | Cyclopentanone, Formed, C2 symmetry, NBO analysis |
| 10.14469/hpc/2073 | Cyclopentanone, unformed, no symmetry, NBO analysis |
| 10.14469/hpc/2061 | Cyclopentanone, unformed spiro-diamine , -0.6 kcal/mol |
| 10.14469/hpc/2083 | Cyclopentanone, unformed amine-imine, +0.7 kcal/mol. |
| 10.14469/hpc/2072 | Cyclopentanone, formed amine-imine, + 3.7 kcal/mol |
| 10.14469/hpc/2065 | Cyclopentanone, formed spiro-diamine, C2 symmetry, 0.0 kcal/mol |
| 10.14469/hpc/2063 | Cyclohexanone, formed spiro-diamine, 0.0 kcal/mol |
| 10.14469/hpc/2064 | Cyclohexanone, unformed spiro-diamine, +1.5 kcal/mol |
| 10.14469/hpc/2067 | Cyclohexanone, formed amine-imine, +6.0 kcal/mol |
| 10.14469/hpc/2071 | Cyclohexanone, unformed amine-imine, +4.3 kcal/mol |