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

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.