DFT calculation Data From the Computational Investigations of Asymmetric ‘Clip-Cycle’ Synthesis of Pyrrolidines and Spiropyrrolidines.
This dataset contains Gaussian DFT output files of the key ground-states and transition state DFT optimized structures.
The data is organised in one archive containing 15 separate folders, each containing files pertaining a separate point in the reaction mechanism.
0_SM - contains the cyclization substrate ground state complex with the TRIP catalyst.
1_RZ_cyclization, 1_SZ_cyclization, 1_RE_cyclization, 1_SE_cyclization - these contain the cyclization transition states leading to the (R,Z), (R,E), (S,Z), (S,E) enol intermediates respectively.
2_RZ_enol, 2_SZ_enol, 2_RE_enol, 2_SE_enol - these contain the ground state conformations of the respective enol intermediates.
3_RZ_tautomerization, 3_SZ_tautomerization, 3_RE_tautomerization, 3_SE_tautomerization - these contain the transition state structures for the tautomerization of the respective enol intermediates, leading to either S or R product.
4_S_product, 4_R_product - these folders contain the ground state conformations of
Each folder contains the DFT energy and frequency calculation at B3LYP/6-31G**/SMD(cyclohexane) level run on the final optimized structures (*Freq001.out files), as well as M06-2X/def2-TZVP/SMD(cyclohexane) single-point calculation output (*Freq001_TZ.out files).
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.