Comprehensive Structural, Spectroscopic, and Computational Data for KL1421 Carbazole-Pyridinium Polymorphs

This repository contains the comprehensive primary dataset supporting the manuscript describing KL1421 Carbazole-Pyridinium Polymorphs. The study demonstrates the use of kinetic control during crystallization to isolate three distinct polymorphs of the donor-acceptor luminophore KL1421 selectively. By trapping specific rotational conformers of the pyridinium subunit, we show how geometric constraints and intermolecular interactions modulate optoelectronic properties, such as the optical band gap and solid-state quantum yield. This dataset provides full transparency and enables reproducibility of the structural, photophysical, and computational analyses discussed in the manuscript.

The repository includes the following raw and processed data files:

• Thermal and Structural Analysis: Differential Scanning Calorimetry (DSC) and X-ray Diffraction (XRD) data.
• Vibrational and Surface Spectroscopy: Raman, Fourier-Transform Infrared (FTIR), and X-ray Photoelectron Spectroscopy (XPS) datasets.
• Optical and Photophysical Characterization: Diffuse Reflectance Spectroscopy (DRS), steady-state Photoluminescence (PL), and temperature-dependent Photoluminescence (PL T) data.
• Computational Data: Density Functional Theory (DFT) output files and potential energy scan energies for the structural rotamers.
• Chemical Characterization: Raw Nuclear Magnetic Resonance (1H NMR) Free Induction Decay (FID) files for the synthesized compounds.