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.