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In the interaction of photons using the WinXCom program, the parameters for the three fluorescent molecules, 5NFMOT, 4ATMBC, and 4ATMMC, the effective atomic number (Zeff), and electron density (Nel), have been determined for the energy range of 1–100 GeV using mass attenuation coefficients. The variation of μ/ρ, Zeff , and Nel values for the energies are graphically depicted for different photon interactions. The variation of both parameters, Zeff and Nel , with energy is the same. The significant fluctuation in Zeff and Nel can be attributed to the prevalence of several interaction mechanisms within that energy range. For example, photoelectric absorption takes place at energies lower than 0.01 MeV. Pair formation steadily rises and achieves a constant value at energies above 100 MeV, while Compton scattering starts at 0.01 MeV and continues until it reaches 0.05 MeV. Additionally, kerma (ka) values for a range of energies between 1 keV and 20 MeV have been found. Photoelectric absorption for kerma (ka) seems to be the predominant interaction method for fluorescent compounds. There are biological and therapeutic uses for these Zeff, Nel, and ka values.In the wide energy region, variation of photon interaction parameters with energies has been explained. The presence of several interaction modes in that energy range accounts for the significant variation in Zeff. The primary process of interaction at low energy, or at E < 0.01 MeV, is photoelectric absorption. Within the intermediate energy area, 0.01 MeV < E > 0.05 MeV, Compton scattering is the main interaction mechanism and pair production dominates above at E > 100 MeV. The absorption peak shown by kerma values in the energy range has been detected at 80 keV, where the primary interaction process seems to be photoelectric absorption.

Computational studies on biologically active coumarin derivatives have been studied using Gaussian 16 software. Coumarin molecules with the substitution of benzene and methoxy group Viz., 1IPBC have been used to carry the quantum chemical calculations. Parameters like absorption maxima, oscillator strength and excited state energies, are obtained from UV-Visible absorption maxima. The most practical way for studying optimized geometry is the semi-empirical approach. The DFT approach has been used to study the spectroscopic analysis of NMR, IR, and Raman spectra at the 6-311++G(d, p)/B3LYP basis set. According to the TD-DFT approach, the excited state dipole moment is greater than the ground state dipole moment. The use of IR and Raman vibrational bands facilitates the study of the bending and stretching modes of vibration in the molecule. H1 and C13 NMR shielding values were evaluated from NMR spectra using GIAO method. HOMO-LUMO, MESP map and Mulliken atomic charges give charge distribution within the molecule.

The solvatochromic UV-Vis absorption and emission characteristics of (E)-1-(4-hydroxypiperidin-1-yl)-3-(7-methoxybenzo[d][1,3]dioxol-5-yl)prop-2-en-1-one compound were studied in solvents of various polarities. The various types of interactions present between the solute-solvent were studied by means of Catalan’s and Kamlet’s techniques. Furthermore, the excited state dipole moment of the compound was estimated using the Lippert’s, Kawski-Chamma-Viallet’s, Bakhshiev’s, and E N T solvent polarity parameters. It was noticed that the excited state dipole moment was more than the dipole moment in the ground state. Investigated further to comprehend the compound’s molecular properties through theoretical study.