Data for "Sterics and Hydrogen Bonding Control Stereochemistry and Self-Sorting in BINOL-Based Assemblies"

<p>Written and performed by Andrew Tarzia. <br><br>Please contact me with any issues about this work: andrew.tarzia@gmail.com</p> <p><br>Previously uploaded in 10.5281/zenodo.8432296 and <a href="https://github.com/andrewtarzia/citable_data" rel="noopener noreferrer">https://github.com/andrewtarzia/citable_data</a></p> <p>scripts:</p> <ul> <li>latex_table.py - writes a latex table with relative structure energies from a .csv file with structure energies in au.</li> <li>strain_energy.py - extracts ligands from structures defined in 'cage_dir' (most of the process is hard coded). For each extracted ligand, the script will find its lowest energy conformer in 'low_c_dir' and calculate the strain energy, which is output to a json file for each structure.</li> <li>strain_energy_dft.py - same as strain_energy.py, however the ligand energies are read in from low_e_dft_spe.csv (pre calculated at DFT level).</li> </ul> <p>&nbsp;</p> <p>directories:</p> <ul> <li>./ : main directory contains: <ul> <li>python scripts <ul> <li>these use an outdated code base: <a href="https://github.com/andrewtarzia/atools">https://github.com/andrewtarzia/atools</a> - if you have issues, contact me</li> </ul> </li> <li>initial structures "name".xyz</li> <li>.csv files with extracted structure energies <ul> <li>low_e_dft_spe.csv - energies of free and extracted ligands at DFT level, used by strain_energy_dft.py to calculate strain energies.</li> <li>spe1_energies.csv - energies of all structures after xtb optimisation at def2-svp level</li> <li>spe2_energies.csv - energies of all structures after DFT (def2-svp) optimisation at def2-tzvp level</li> <li>xtb_energies.csv - energies of all structures after xtb optimisation at GFN2-xTB level&nbsp;</li> </ul> </li> <li>extracted ligand structures (NA is number of atoms in ligand): <ul> <li>"name"_xtb_sgNA....mol -&gt; from the xtb optimised structure</li> <li>"name"_xtb_dft_sgNA....mol -&gt; from the xtb optimised structure</li> </ul> </li> </ul> </li> <li>./xtb1_opts : contains input and output structures for GFN2-xTB optimisations</li> <li>./orca_spe1 : contains input and output SPE calculations of xtb optimised structures at Def2-SVP level</li> <li>./orca_opt : contains input and output structures of DFT optimisation of xtb optimised structures at Def2-SVP level&nbsp;</li> <li>./orca_spe2 : contains input and output SPE calculations of DFT optimised structures at Def2-TZVP level</li> <li>./low_e_bb_confs : contains input and output of lowest energy conformer search of free ligands (binolA, binolB, longC, longD; names match those in the paper) <ul> <li>cr_*/ directories contain input and output of CREST conformer searches -- produces "name"_opt.mol/.xyz in</li> </ul> </li> <li>./low_e_bb_confs <ul> <li>dft_opt/ directory contains input and output of DFT optimisation of lowest energy conformers from CREST -- produces "name"_dopt.mol/.xyz in ./low_e_bb_confs</li> </ul> </li> <li>./low_dft_spe : contains input and output SPE calculations of DFT optimised lowest energy conformers of ligand structures (binolA, binolB, longC, longD) and extracted ligand structures at Def2-TZVP level</li> </ul>