READ ME File For 'Computational data for: Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework'

Dataset DOI: https://doi.org/10.5258/SOTON/D1015

This dataset supports the publication:
Crystal structure prediction dataset for molecules included in the publication Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework, Journal of Materials Chemistry A (2020)

Date of data collection: 1/5/2017 - 12/7/2019

Related projects:
The authors gratefully acknowledge the Engineering and Physical Sciences Research Council (EPSRC, EP/N004884/1), the European  Research  Council  under  the European Union’s Seventh Framework Programme (FP/2007-2013)/ERC through grant  agreement  numbers  321156 (ERC-AG-PE5-ROBOT) and 307358 (ERC-stG-2012-ANGLE), and the Leverhulme Research Centre for Functional Materials Design for funding. We thank Diamond Light  Source for access to beamlines I19  (MT15777). We thank the Advanced Light Source, supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S.  Department  of Energy under Contract No. DE-AC02-05CH11231, and thank Simon J. Teat for his assistance during this experiment. We acknowledge the use of the IRIDIS  High Performance Computing Facility, and associated support services at the University of Southampton, and the ARCHER UK National Supercomputing  Service, via our membership of the UK's HEC Materials Chemistry Consortium funded by EPSRC (EP/L000202, EP/R029431), in the completion of this work. The authors acknowledge the EPSRC UK National Mass Spectrometry Facility at Swansea University. DrJan-Gerrit Brandenburg and Prof. Furio Cora are kindly acknowledged for useful discussion.

Crystal structure files (CIF format) for the four molecules: 1,3,6,8-tetraphenylpyrene (TPhP), 1,3,6,8-tetrapyridin-4-yl pyrene (TPyP), and 1,3,6,8-tetra(4’-carboxyphenyl)pyrene (TBAP). All crystal structures generated for each molecules are included as separate files for each conformer of each molecule. Calculated energies and densities are included in the CIF for each structure. Energies include the intermolecular interactions and the conformational energy with respect to the lowest energy conformer of the isolated molecule.

This dataset contains:
Files are also included with calculated properties of each structure. These are provided in csv format. These files include the structure key (which can be referenced against the structures included in the CIF files) and calculated properties. One file per molecule is provided with accessible surface area calculated for each predicted crystal structure. A second file per molecule is included with calculated information on the stacking on molecules in the crystal structures.

Lattice energies (in kJ/mol) have been adjusted by relative conformational energies (relative to the lowest energy conformer) for easier comparison.

Raw conformational energies are given below (in Hartree).

TBAP
1: -2295.0668732
2: -2295.0673379
3: -2295.0668157
4: -2295.0673444
5: -2295.0673436
6: -2295.0668503
8: -2295.0673403
13: -2295.0668528
14: -2295.0668338
19: -2295.0668242
21: -2295.0672834
22: -2295.0668203
24: -2295.0672304
25: -2295.0669601
26: -2295.0672705
28: -2295.0662005
29: -2295.0662094
30: -2295.0669329
33: -2295.0669202
34: -2295.0669051
36: -2295.0669064
40: -2295.0661985
41: -2295.0662071
43: -2295.0661763
44: -2295.0661565
45: -2295.0668693
46: -2295.0668453
47: -2295.0661519
48: -2295.0661519

TPhP:
1: -1540.512785
2: -1540.5132178
3: -1540.5128241
4: -1540.5121309

TPyP:
1: -1604.6595763
2: -1604.6599613
3: -1604.6595299
4: -1604.6589253