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

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