Substitution Effects on the Optoelectronic Properties of Coumarin Derivatives
Kumar, AmitFirst
;Baccoli, Roberto;Fais, Antonella;Cincotti, Alberto;Pilia, Luca;Gatto, GianlucaLast
2020-01-01
Abstract
Coumarin derivatives have gathered major attention largely due to their versatile utility in a wide range of applications. In this framework, we report a comparative computational investigation on the optoelectronic properties of 3-phenylcoumarin and 3-heteroarylcoumarin derivatives established as enzyme inhibitors. Specifically, we concentrate on the variation in the optoelectronic characteristics for the hydroxyl group substitutions within the coumarin moiety. In order to realize our aims, all-electron density functional theory and time dependent density functional theory calculations were performed with a localized Gaussian basis-set matched with a hybrid exchange–correlation functionals. Molecular properties such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, vertical ionization (IEV) and electron affinity energies, absorption spectra, quasi-particle gap, and exciton binding energy values are examined. Furthermore, the influence of solvent on the optical properties of the molecules is considered. We found a good agreement between the experimental (8.72 eV) and calculated (8.71 eV) IEV energy values for coumarin. The computed exciton binding energy of the investigated molecules indicated their potential optoelectronics application.File | Size | Format | |
---|---|---|---|
2020 Applied Sciences.pdf open access
Description: articolo
Type: versione editoriale
Size 3 MB
Format Adobe PDF
|
3 MB | Adobe PDF | View/Open |
KUMAR A et al_applsci-10-00144-v2.pdf open access
Description: articolo online
Type: versione editoriale
Size 3 MB
Format Adobe PDF
|
3 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.