Published July 2, 2022 | Version v1
Dataset Open

Data for "Competitive aminal formation during the synthesis of a highly soluble, isopropyl-decorated imine porous organic cage"

Description

In the following subdirectories are the input and output of DFT and conformer calculations for this publication:
 
DOI: 10.1039/D3CC00072A
 
Previously uploaded in 10.5281/zenodo.8432296 and https://github.com/andrewtarzia/citable_data
 
sub-directories:
  • intermediate_calculations/
    • Input intermediate structures, incl. amine, aldehyde and water precursors, as `.mol` files.
    • Output structures from GFN2-xTB optimisation as `_opt.mol` and `_opt.xyz` files.
    • GFN2-xTB energies for different solvents as `_SOLV.ey` files.
    • `.csv` files containing:
      • all_total_energies.csv : Total energy of all intermediates from all methods. [column `xtbgas` is the one used in the manuscript]
      • all_formation_energies.csv : Formation energy of all intermediates from all methods. [column `xtbgas` is the one used in the manuscript]
      • all_formation_energies_per_imine.csv : Formation energy per imine bond formed of all intermediates from all methods. [column `xtbgas` is the one used in the manuscript]
  • intermediate_calculations/gaussian_calculations/ [note that these are not used in the manuscript]
    • Gaussian16 input and output for DFT calculations on the intermediates.
    • Structures are the GFN2-xTB optimised structures.
    • File names match the directory above as such `NAME_opt_SOLV_METHOD.gau/log`
      • SOLV include `gas`, `dcm` (dichloromethane) and `cfm` (chloroform).
      • METHOD inclde `pbe` (PBE1PBE/Def2TZVP) and `mp2` (MP2/aug-cc-pVDZ).
  • intermediate_calculations/orca_calculations/ [note that these are not used in the manuscript]
    • Orca input and output for DFT calculations on the intermediates.
    • Structures for B97-3c optimisation are the GFN2-xTB optimised structures.
      • Result for each intermediate are saved as `_o_NAME_opt_B97-3c.xyz`.
    • Structures for the MP2 single-point are the B97-3c output. [note that these are not used in the manuscript]
    • File names match the directory above as such `o_NAME_opt_METHOD.in/out`
      • All calculations performed in gas phase.
      • METHOD inclde `B97-3c` (composite method) and `MP2` (RI-MP2 cc-pVTZ). [note that these are not used in the manuscript]
  • conformer_calculations/
    • Eight zipped directories for four diamines and four imines used in conformer analysis including all optimised conformer structures and their energies.
    • Four zipped directories (`opls_structures`) containing Macromodel/OPLS3e conformers.

 

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Additional details

Funding

European Commission
CoMMaD - Computational Molecular Materials Discovery 758370