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

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

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...

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Bibliographic Details
Main Authors: Mokhamat Ariefin, Rokiy Alfanaar
Format: Article
Language:English
Published: Department of Chemistry, Faculty of Science and Technology, Universitas Islam Negeri Walisongo Semarang 2023-07-01
Series:Walisongo Journal of Chemistry
Subjects:
coumarin
sunscreen
td-dft
energy gap
Online Access:https://journal.walisongo.ac.id/index.php/wjc/article/view/15696

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