T. A. Alsalim

Computational analysis of coumarin-pyridine hybrid derivatives: Molecular structure, electrostatic potential surfaces, Mulliken charge distribution, and electronic excitation spectra

This study computationally investigates the structural, electronic, and photophysical properties of a parent 3-acetylcoumarin core and seven coumarin-pyridine hybrid derivatives using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods at the CAM-B3LYP/6-311G(2d,p) level. Geometrical analysis reveal...