https://doi.org/10.1051/epjconf/202637001022
A theoretical study to understand the photophysical properties of a fluorescent compound (HINA)
1 Department of Basic Sciences & Humanities, Institute of Engineering & Management, Sector-V, Salt Lake, Kolkata-700091, India, University of Engineering & Management, New Town, Kolkata - 700160, India
2 Bangabasi Morning College, 19 Rajkumar Chakraborty Sarani, Kolkata 700009. West Bengal, India
* Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.
Published online: 29 May 2026
Abstract
The photophysical properties of fluorescent molecules are investigated theoretically using computational methods, including Hartree-Fock and density functional theory (HF/DFT) models. The observed UV-Visible spectra and related photophysical properties are interpreted using energy values from the ground-state geometry. From the optimized structure excited-state geometry is calculated for further analysis. The structure-property relationship of the fluorescent molecule is analyzed, and theoretical data will be validated against the experimental data. In our present study, the photophysical properties of 3-hydroxy-4-pyridine carboxaldehyde (HINA) are studied theoretically in the gas phase. Using DFT calculation with 6-311++G(d,p) basis set, the ground state geometry and potential energy surface are calculated. In addition, the Time-Dependent Density Functional Theory (TD-DFT) method is used to calculate the excited state geometry of the molecule, and finally, the computed results are compared with experimental data.
© The Authors, published by EDP Sciences, 2026
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
