Organocatalytic cyclopropanation of an enal: (computational) product stereochemical assignments.

DOI: 10.14469/hpc/4650 Metadata

Created: 2018-08-25 15:26

Last modified: 2018-08-29 07:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)


Gaussian 16 calculations

Member of collection / collaboration

10.14469/hpc/177 Computation data for Henry Rzepa's blog


10.14469/hpc/4651 OC: 4c FREQ def2-tzvpp -910.859820
10.14469/hpc/4655 OC: 4d NMR(spinspin,mixed) def2-tzvpp
10.14469/hpc/4653 OC: 4b NMR(spinspin,mixed) def2-tzvpp
10.14469/hpc/4656 OC: 4a def2-tzvpp, aldehyde, conformer -910.860299
10.14469/hpc/4659 OC: 4c NMR(spinspin,mixed) def2-tzvpp
10.14469/hpc/4649 OC: 4b freq(vcd) def2-tzvpp
10.14469/hpc/4652 OC: 4d FREQ(vcd) def2-tzvpp -910.855965
10.14469/hpc/4657 OC: 4a def2-tzvpp, aldehyde, NO2 conformer -910.859908
10.14469/hpc/4662 OC: 4a def2-tzvpp, NO2 conformer
10.14469/hpc/4661 OC: 4a def2-tzvpp, nmr(spinspin,mixed) aldehyde, NO2 conformer
10.14469/hpc/4648 OC: 4a freq(vcd) def2-tzvpp
10.14469/hpc/4658 OC: 4a def2-tzvpp, NO2 conformer -910.860816
10.14469/hpc/4660 OC: 4a nmr(spinspin,mixed) def2-tzvpp, aldehyde, conformer -910.860299