Computational data for Kinetic Resolution of 2-Substituted Indolines via N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst.
DOI: 10.14469/hpc/1832 Metadata
Created: 2016-10-21 15:08
Last modified: 2017-03-29 09:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations for free energies, VCD spectra, optical rotations and ECD spectra.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1774 | Kinetic Resolution of 2-Substituted Indolines via N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/1866 | Conf2, wB97XD/6-311g(2df,p) VCD NMR |
| 10.14469/hpc/1867 | Conf1, wB97XD/6-311g(2df,p) VCD NMR |
| 10.14469/hpc/1868 | Conf3, wB97XD/6-311g(2df,p) VCD NMR |
| 10.14469/hpc/1869 | Conf8, wB97XD/6-311g(2df,p) VCD NMR |
| 10.14469/hpc/1870 | Conf5, wB97XD/6-311g(2df,p) VCD NMR |
| 10.14469/hpc/1871 | Conf4, wB97XD/6-311g(2df,p) VCD NMR |
| 10.14469/hpc/1873 | Conf6, wB97XD/6-311g(2df,p) VCD NMR |
| 10.14469/hpc/1874 | Conf7, wB97XD/6-311g(2df,p) VCD NMR |
| 10.14469/hpc/1909 | Conf1, wB97XD Def2-TZVPP NMR VCD |
| 10.14469/hpc/1875 | Conf2, wB97XD Def2-TZVPP NMR VCD |
| 10.14469/hpc/1898 | Conf4, wB97XD Def2-TZVPP NMR VCD |
| 10.14469/hpc/1878 | Conf8, wB97XD Def2-TZVPP NMR VCD |
| 10.14469/hpc/1897 | Conf3, wB97XD Def2-TZVPP NMR VCD |
| 10.14469/hpc/1770 | Conf2, b3lyp+gd3bj/6-311g(2df,p), VCD NMR |
| 10.14469/hpc/1771 | Conf4, b3lyp+gd3bj/6-311g(2df,p), VCD NMR |
| 10.14469/hpc/1775 | Conf1, b3lyp+gd3bj/6-311g(2df,p), VCD NMR |
| 10.14469/hpc/1776 | Conf3, b3lyp+gd3bj/6-311g(2df,p), VCD NMR |
| 10.14469/hpc/1777 | Conf7, b3lyp+gd3bj/6-311g(2df,p), VCD NMR |
| 10.14469/hpc/1778 | Conf5, b3lyp+gd3bj/6-311g(2df,p), VCD NMR |
| 10.14469/hpc/1780 | Conf8, b3lyp+gd3bj/6-311g(2df,p), VCD NMR |
| 10.14469/hpc/1779 | Conf6, b3lyp+gd3bj/6-311g(2df,p), VCD NMR |
| 10.14469/hpc/1945 | Conf3, wB97XD/Def2-TZVPP + CHCl3, VCD NMR |
| 10.14469/hpc/1951 | Conf6, wB97XD/Def2-TZVPP + CHCl3, VCD NMR |
| 10.14469/hpc/1939 | Conf4, wB97XD/Def2-TZVPP + CHCl3, VCD NMR |
| 10.14469/hpc/1958 | Conf7, wB97XD/Def2-TZVPP + CHCl3, VCD NMR |
| 10.14469/hpc/1947 | Conf5, wB97XD/Def2-TZVPP + CHCl3, VCD NMR |
| 10.14469/hpc/1908 | Conf8, wB97XD/Def2-TZVPP + CHCl3, VCD NMR |
| 10.14469/hpc/1961 | Conf2, wB97XD/Def2-TZVPP + CHCl3, VCD NMR |
| 10.14469/hpc/1837 | Conf1, TPSSh/6-311g(2df,p) nstates=150 |
| 10.14469/hpc/1849 | Conf8, TPSSh/6-311g(2df,p) nstates=120 |
| 10.14469/hpc/1846 | Conf7, TPSSh/6-311g(2df,p) nstates=120 |
| 10.14469/hpc/1847 | Conf6, TPSSh/6-311g(2df,p) nstates=150 |
| 10.14469/hpc/1848 | Conf5, TPSSh/6-311g(2df,p) nstates=150 |
| 10.14469/hpc/1839 | Conf4, TPSSh/6-311g(2df,p) nstates=120 |
| 10.14469/hpc/1833 | Conf3, TPSSh/6-311g(2df,p) nstates=150 |
| 10.14469/hpc/1772 | Conf2, M062X/6-311g(2df,p) nstates=150 |
| 10.14469/hpc/1773 | Conf2, TPSSh/6-311g(2df,p) nstates=150 |
| 10.14469/hpc/1793 | Conf2, TPSSh/6-311g(2df,p) optrot |
| 10.14469/hpc/1834 | Conf1, TPSSh/6-311g(2df,p) optrot |
| 10.14469/hpc/1835 | Conf3, TPSSh/6-311g(2df,p) optrot |
| 10.14469/hpc/1843 | Conf8, TPSSh/6-311g(2df,p) optrot |
| 10.14469/hpc/1842 | Conf7, TPSSh/6-311g(2df,p) optrot |
| 10.14469/hpc/1841 | Conf6, TPSSh/6-311g(2df,p) optrot |
| 10.14469/hpc/1840 | Conf5, TPSSh/6-311g(2df,p) optrot |
| 10.14469/hpc/1838 | Conf4, TPSSh/6-311g(2df,p) optrot |
| 10.14469/hpc/2004 | Conf8, TPSSh/Def2-TZVPP with CHCl3, optrot |
| 10.14469/hpc/2002 | Conf2, wB97X/ Def2-TZVPP + CHCl3 lower optrot |
| 10.14469/hpc/1938 | Conf1, wB97XD/Def2-TZVPP + CHCl3, VCD NMR |
| 10.14469/hpc/2050 | Conf7, wB97XD/Def2-TZVPP VCD NMR |
| 10.14469/hpc/2053 | Conf6, wB97XD/Def2-TZVPP VCD NMR |
| 10.14469/hpc/2049 | Conf5, wB97XD/Def2-TZVPP VCD NMR |
| 10.14469/hpc/2136 | sulfonylated_cat_EN1_charged_conf2.3 B3LYP/6-311++g(d,p) dispersion toluene freq |
| 10.14469/hpc/2153 | sulfonylated_cat_EN1_charged_conf2.1 B3LYP/6-311++g(d,p) dispersion toluene freq |