===============================================================

Enantioselective “Clip-Cycle” Synthesis of Di-, Tri- and
Spiro- Substituted Tetrahydropyrans.

Khadra Alomari, N. S. Pavan Chakravarthy, Bastien Duchadeau,
Kristaps Ermanis* and Paul A. Clarke*

Department of Chemistry, University of York, Heslington,
York, North Yorks, UK, YO10 5DD.

and

School of Chemistry, University of Nottingham,
University Park Nottingham, Nottingham, NG7 2RD
===============================================================

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.

DFT_data
├── 1_SM
│   ├── SM1_freq.out
│   ├── SM1_m06tzvp_sp.out
│   └── SM1.sdf
├── 2_CyclTS
│   ├── RE189_freq.out
│   ├── RE189_m06tzvp_sp.out
│   ├── RE189.sdf
│   ├── RE207_freq.out
│   ├── RE207_m06tzvp_sp.out
│   ├── RE207.sdf
│   ├── RZ5_freq.out
│   ├── RZ5_m06tzvp_sp.out
│   ├── RZ5.sdf
│   ├── RZ91_freq.out
│   ├── RZ91_m06tzvp_sp.out
│   ├── RZ91.sdf
│   ├── SE275_freq.out
│   ├── SE275_m06tzvp_sp.out
│   ├── SE275.sdf
│   ├── SE521_freq.out
│   ├── SE521_m06tzvp_sp.out
│   ├── SE521.sdf
│   ├── SZ482_freq.out
│   ├── SZ482_m06tzvp_sp.out
│   ├── SZ482.sdf
│   ├── SZ653_freq.out
│   ├── SZ653_m06tzvp_sp.out
│   └── SZ653.sdf
├── 3_Enol
│   ├── REenol1_freq.out
│   ├── REenol1_m06tzvp_sp.out
│   ├── REenol1.sdf
│   ├── REenol53_freq.out
│   ├── REenol53_m06tzvp_sp.out
│   ├── REenol53.sdf
│   ├── REenol96_freq.out
│   ├── REenol96_m06tzvp_sp.out
│   ├── REenol96.sdf
│   ├── RZenol11_freq.out
│   ├── RZenol11_m06tzvp_sp.out
│   ├── RZenol11.sdf
│   ├── RZenol1_freq.out
│   ├── RZenol1_m06tzvp_sp.out
│   ├── RZenol1.sdf
│   ├── SEenol1_freq.out
│   ├── SEenol1_m06tzvp_sp.out
│   ├── SEenol1.sdf
│   ├── SEenol59_freq.out
│   ├── SEenol59_m06tzvp_sp.out
│   ├── SEenol59.sdf
│   ├── SEenol60_freq.out
│   ├── SEenol60_m06tzvp_sp.out
│   ├── SEenol60.sdf
│   ├── SZenol1_freq.out
│   ├── SZenol1_m06tzvp_sp.out
│   ├── SZenol1.sdf
│   ├── SZenol316_freq.out
│   ├── SZenol316_m06tzvp_sp.out
│   ├── SZenol316.sdf
│   ├── SZenol588_freq.out
│   ├── SZenol588_m06tzvp_sp.out
│   └── SZenol588.sdf
├── 4_TautTS
│   ├── RE103_freq.out
│   ├── RE103_m06tzvp_sp.out
│   ├── RE103.sdf
│   ├── RE35_freq.out
│   ├── RE35_m06tzvp_sp.out
│   ├── RE35.sdf
│   ├── RZ1_freq.out
│   ├── RZ1_m06tzvp_sp.out
│   ├── RZ1.sdf
│   ├── SE26_freq.out
│   ├── SE26_m06tzvp_sp.out
│   ├── SE26.sdf
│   ├── SE371_freq.out
│   ├── SE371_m06tzvp_sp.out
│   ├── SE371.sdf
│   ├── SZ212_freq.out
│   ├── SZ212_m06tzvp_sp.out
│   ├── SZ212.sdf
│   ├── SZ97_freq.out
│   ├── SZ97_m06tzvp_sp.out
│   └── SZ97.sdf
├── 5_P
│   ├── Rprod190_freq.out
│   ├── Rprod190_m06tzvp_sp.out
│   ├── Rprod190.sdf
│   ├── Rprod1_freq.out
│   ├── Rprod1_m06tzvp_sp.out
│   ├── Rprod1.sdf
│   ├── Rprod382_freq.out
│   ├── Rprod382_m06tzvp_sp.out
│   ├── Rprod382.sdf
│   ├── Sprod112_freq.out
│   ├── Sprod112_m06tzvp_sp.out
│   ├── Sprod112.sdf
│   ├── Sprod1_freq.out
│   ├── Sprod1_m06tzvp_sp.out
│   └── Sprod1.sdf
└── readme.txt