Dataset of "Effect of intermolecular interactions on the glass transition temperature of chemically modified alternating polyketones"
This dataset contains theoretical data on the study of glass transition phase of five polyketone-based polymers. The dataset includes the following: 1) Theoretical studies. 1.1. Optimized geometries: The molecular structures of the molecular interactions were presented in cartesian coordinates and pdb formats. 1.2. Independent Gradient Model (IGM) Surfaces: Cube file format of the calculated intermolecular and intramolecular interactions. 1.3. Energy Decomposition Analysis using Absolutely localized Molecular Orbitals: The stabilizing and destabilizing energy contributions for each polyketones are displayed in datasheets. 2) Experimental Studies. 2.1. Elemental analysis. 2.2. FTIR in solution modified polyketones. 2.3. FTIR different temperatures. 2.4. NMR PK50 and modified polyketones. 2.5. XPS modified polyketones. 2.6. Differential scanning calorimetry. These results rationalize the Temperature of Glass transition phase of polyketone-based polymers PK50: PK50BEA, PK50HAMC, PK50HEXYL, and PK50IM. The glass transition temperatures were obtained from thermogravimetric analysis. The interactions between polymer chains were characterized by FTIR and XPS spectroscopy, and the obtained data were analyzed and discussed using DFT methods to model how functional groups interact in the polymer. Acknowledgements This work received financial support from the “Programa Formacion de Capital Humano Avanzado Conicyt Becas Chile” Grant N°2117475, ANID/FONDECYT project N° 1210355, “Proyecto FONDECYT de Iniciación en Investigación” Grant No 11201111, and ANID/FONDEQUIP EQM180180. Financial support also came from the Advanced Materials research program of the Zernike National Research Centre under the Bonus Incentive Scheme (BIS) of the Dutch Ministry for Education, Culture and Science. ANID/FONDECYT project N°3200270.
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Computational Methods: The optimized geometries of the PK50 intermolecular array were obtained using a three-step procedure with the Adsorption Locator Tools (ALT) included in the Material Studio Suite to generate 10 conformations using the XTB2 and ALPB combined method. Second, three conformations were chosen with respect to the minimum energies, and these conformations were evaluated using Density Functional Theory (DFT) using the ORCA5.0 program. The electronic structure calculations considered the dispersion-corrected B3LYP-D3 method, the basis set used was Def2-SVP, and the SMD solvation model. Independent Gradient Model (IGM) surfaces were generated using high-quality grids according to Multiwfn3.8 code definitions. The analysis of inter- and intramolecular interactions (dg_inter.cub and dg_intra.cub, respectively) should be mapped using a sl2r.cub file. Energy decomposition analysis using the ALMO-EDA scheme was developed using Q-Chem 5.2 program. All results were processed using Microsoft Office suite. Experiemntal Studies: To NMR analysis it is necessary to use MESTRENOVA software. For the DSC the heating rate of the analysis was 10°C/min and the glass transition temperature was determined from the inflextion of the curves using the TRIOS software.