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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)


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

10.14469/hpc/2099 Synthesis and Reactions of Benzannulated Spiroaminals; Tetrahydrospirobiquinolines


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