Walisongo Journal of Chemistry
Vol 6, No 1 (2023): Walisongo Journal of Chemistry

Molecular Modelling Based on TD-DFT Applied to UV Spectra of Coumarin Derivatives

Mokhamat Ariefin (Department of Chemistry, Faculty of Mathematic and Sciences, University of Palangka Raya)
Rokiy Alfanaar (Department of Chemistry, Faculty of Mathematic and Sciences, University of Palangka Raya)



Article Info

Publish Date
25 Jul 2023

Abstract

The optimization of geometry and electronic transition of seven coumarin derivatives for sunscreen activity have been conducted using Orca. DFT methods is applied to find optimum geometry and parameter data is measured like bond length and bond angle. TD-DFT is conducted to get electronic transition to get ultraviolet (UV) spectra. The result shows that the coumarin derivative transition type is n to π* and π to π*. All coumarin exhibits the properties of UV-B protection, however, two out of seven show properties as a UV-A protection. The energy difference HOMO-LUMO shows that coumarin with isopropyl substituent has the smallest energy gap, around 0.1559, whereas coumarin with fluorine atom substituent has the biggest energy gap.

Copyrights © 2023






Journal Info

Abbrev

wjc

Publisher

Subject

Chemistry

Description

Walisongo journal of chemistry is a peer reviewed and open access journal published by Chemistry Department, faculty of Science and Technology, UIN Walisongo Semarang. This journal covering all areas of chemistry including inorganic, organic, physic, analytic, biochemistry, and environmental ...