﻿GENERAL INFORMATION

1. Title of Dataset: Structure of the polyvinylpyrrolidone-hydrogen peroxide complex 

2. Author Information
	Principal Investigator Contact Information
		Name: Jonathan W. Steed
		Institution: Durham University
		Address: Department of Chemistry, Lower Mountjoy, Stockton Road, Durham, DH1 3LE, UK
		Email: jon.steed@durham.ac.uk
 

3. Date of data collection (single date, range, approximate date): 2019-07-26 to 2021-10-07

4. Geographic location of data collection : Durham

5. Information about funding sources that supported the collection of the data: funding from Ashland LLC and the Engineering and Physical Sciences Research Council for funding, through the Soft Matter and Functional Interfaces Centre for Doctoral Training

SHARING/ACCESS INFORMATION

1. Licenses/restrictions placed on the data: CC-BY

2. Links to publications that cite or use the data: 

3. Links to other publicly accessible locations of the data: 

4. Links/relationships to ancillary data sets: 

5. Was data derived from another source? yes/no
	A. If yes, list source(s): 

6. Recommended citation for this dataset: 

Steed, J, Chambers, L, Fox, M.  (2021):  Structure of the polyvinylpyrrolidone-hydrogen peroxide complex.  Durham University.  (dataset).  DOI:  http://doi.org/10.15128/r2k06987519




DATA & FILE OVERVIEW

File List: 

1. BVP_6 - DFT geometry file of 6 bisVP molecules 
2. BVP_6_H20_12_AB_2 - DFT geometry file of 6 bisVP molecules and 12 water molecules in 2 AB ribbons
3. BVP_6_H20_6B_H202_6A_AB_2 - DFT geometry file of 6 bisVP molecules, 6 water molecules at position B and 6 hydrogen peroxide molecules at position A in 2 AB ribbons
4. BVP_6_H20_6A_H202_6B_AB_2 - DFT geometry file of 6 bisVP molecules, 6 water molecules at position A and 6 hydrogen peroxide molecules at position B in 2 AB ribbons
5. BVP_6_H2O_1B_H2O2_11_AB_2 - DFT geometry file of 6 bisVP molecules, 1 water molecule at position B and 11 hydrogen peroxide molecules in 2 AB ribbons
6. BVP_6_H2O_1A_H2O2_11_AB_2 - DFT geometry file of 6 bisVP molecules, 1 water molecule at position A and 11 hydrogen peroxide molecules in 2 AB ribbons 
7. BVP_6_H2O2_12_AB_2 - DFT geometry file of 6 bisVP molecules and 12 hydrogen peroxide molecules in 2 AB ribbons
8. BVP_6_H2O2_12_A_2 - DFT geometry file of 6 bisVP molecules and 12 hydrogen peroxide molecules in 2 A ribbons
9. BVP_6_H2O2_12_A_3 - DFT geometry file of 6 bisVP molecules and 12 hydrogen peroxide molecules in 3 A ribbons
10. BVP_6_XR_Hopt - DFT geometry file of 6 bisVP molecules and 12 hydrogen peroxide molecules in 2 AB ribbons optimised to match the single crystal X-ray structure
11. BVP_2_H2O2_4 - DFT geometry file of 2 bisVP molecules and 4 hydrogen peroxide molecules in 1 A ribbon
12. BVP_3_H2O2_6 - DFT geometry file of 3 bisVP molecules and 6 hydrogen peroxide molecules in 1 A ribbon
13. PVP4_3 - DFT geometry file of 3 PVP tetramer molecules
14. PVP4_3_H2O_12_AB_2 - DFT geometry file of 3 PVP tetramer molecules and 12 water molecules in 2 AB ribbons
15. PVP4_3_H2O_6B_H2O2_6A_AB_2 - DFT geometry file of three PVP tetramer molecules, 6 water molecules in position B and 6 hydrogen peroxide molecules in position A, in 2 AB ribbons
16. PVP4_3_H2O_6A_H2O2_6B_AB_2 - DFT geometry file of three PVP tetramer molecules, 6 water molecules in position A and 6 hydrogen peroxide molecules in position B, in 2 AB ribbons
17. PVP4_3_H2O_1B_H2O2_11_AB_2 - DFT geometry file of three PVP tetramer molecules, 1 water molecule in position B and 11 hydrogen peroxide molecules, in 2 AB ribbons
18. PVP4_3_H2O_1A_H2O2_11_AB_2 - DFT geometry file of three PVP tetramer molecules, 1 water molecule in position A and 11 hydrogen peroxide molecules, in 2 AB ribbons
19. PVP4_3_H2O2_12_AB_2 - DFT geometry file of three PVP tetramer molecules and 12 hydrogen peroxide molecules, in 2 AB ribbons
20. PVP4_3_H2O2_12_A_2 - DFT geometry file of three PVP tetramer molecules and 12 hydrogen peroxide molecules, in 2 A ribbons
21. PVP4_3_H2O2_12_A_3 - DFT geometry file of three PVP tetramer molecules and 12 hydrogen peroxide molecules, in 3 A ribbons
22. PVP6_2 - DFT geometry file of 2 PVP hexamer molecules
23. PVP6_2_H2O2_12_A_2 - DFT geometry file of 2 PVP hexamer molecules and 12 hydrogen peroxide molecules in 2 A ribbons
24. PVP6_1 - DFT geometry file of 1 PVP hexamer molecule
25. PVP6_1_H2O2_6_A - DFT geometry file of 1 PVP hexamer molecule and 6 hydrogen peroxide molecules in 1 A ribbon
26. PVPH2O26 - DFT geometry file of 1 PVP hexamer molecule and 6 hydrogen peroxide molecules in 1 A ribbon
27. PVPH2O26alt3 - DFT geometry file of 1 PVP hexamer molecule and 6 hydrogen peroxide molecules in 1 A ribbon. With the hydrogen peroxide molecules seperated into individual OH groups
28. FilenamesTable - A list of all the mol2 files, the geometries, the FTIR stretches of the C=O and OH region and the 13C NMR shift of the C=O carbon
29. Raw FTIR and SS NMR data - An excel file containing all the raw FTIR for the polymer and bisVP samples, and the SS NMR for the polymer samples
