Single Excited Molecular Orbitals’ Contribution in Uv-Vis Absorption of Dichloride-bis(5,7-dichloroquinolin-8-olato)tin(IV): A Recent Study | Chapter 12 | Recent Trends in Chemical and Material Sciences Vol. 1

The absorption spectrum of dichloride-bis(5,7-dichloroquinolin-8-olato)tin(IV) with the chemical formula Q2SnCl2 is computed and compared to experimental data using first-principles methodologies.

The energy correction terms for the excitation energies are calculated using single excited molecular orbitals (SEMO) from the ground state to the excited states of the molecule. This method may be used to determine the contributions of the Columbic interaction between an excited electron and the residual hole in the absorption spectrum during the optical excitation process. The MO energy difference and MO wave functions, as well as the SEMO energy contribution, are computed using the density functional theory (DFT). The findings reveal that incorporating the SEMO's contributions into energy corrections significantly improves the theoretical optical absorption spectrum. The calculations are based on DFT, and this method is used to obtain the necessary parameters and integrals for SEMO computation. This method is preferred over other ab-initio methods for calculating excited states because of its ability to represent MOs for any excitation energy and lower computational cost. The method is being utilised for the first time to calculate the energy of transitions and to specify the electrical transition between MOs, especially in OLED absorption machinery. When the electron-hole interaction is taken into account in the optical mechanism of absorption in the molecule, the theoretical spectrum approaches the experimental spectrum. As a result, the electron-hole interaction, or the interaction between the excited electron and the residual hole, is crucial to the absorption mechanism and must not be overlooked.

Author (s) Details

Dr. A. Allahi
Laser and Plasma Institute, Shahid Beheshti University, Tehran, Iran.

Dr. M. B. Fathi
Department of Solid State, Faculty of Physics, Kharazmi University, Tehran, Iran.

Dr. E. Mohajerani
Laser and Plasma Institute, Shahid Beheshti University, Tehran, Iran.

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