DFT data for "Enantioselective “clip-cycle” synthesis of di-, tri- and spiro- substituted tetrahydropyrans"

Abstract

This dataset contains Gaussian DFT output files of the key ground-states and transition state DFT optimized structures. There is one top level folder. 'DFT data' contains computational files from the investigation of the full pathway of the enantioselective oxy-Michael reaction using the full (R)-TRIP molecule catalyst, corresponding to Scheme 2 and Figure 3 in the paper. The folder contains 5 subfolders, corresponding to various steps in the reaction pathway.

1_SM - the cyclization precursor in complex with the (R)-TRIP catalyst 2_CyclTS - cyclization transition states 3_Enol - enol intermediates in complex with the (R)-TRIP catalyst 4_TautTS - (R)-TRIP catalyzed tautomerization transition states 5_P - Cyclized product complexes with (R)-TRIP catalyst

All structures in these folders have been optimized at B3LYP/6-31g** level with SMD(1,4-dioxane) solvent model. Each of the lower level folders contain the output of a frequency calculation at B3LYP/6-31g** level with SMD(1,4-dioxane) solvent model (*_freq.out files), as well as single point calculation at M06-2X/def2-TZVP/SMD(1,4-dioxane) level (*_sp.out files). All optimized geometries are also provided as *.sdf files for even better usability.

All of the files can be opened in any text editor. Gaussian output structures can be viewed and the frequency modes visualised in GausView, Avogadro, jmol and in most other molecular viewers/editors. *.sdf files can be viewed in essentially all 3D molecular editors and viewers.