Theoretical Study of Merocyanine-Spiropyran Photoreaction

Kim, Mira (2023) Theoretical Study of Merocyanine-Spiropyran Photoreaction. Master's Thesis / Essay, Chemistry.

Preview	Text master_thesis_MK(s4930568).pdf Download (5MB) | Preview
	Text toestemming.pdf Restricted to Registered users only Download (140kB)

Abstract

In this work, the merocyanine-spiropyran photoreaction was theoretically investigated using electronic structure methods, specifically Time-Dependent Density Functional Theory and its Spin-Flip variant. Density Functional Theory was chosen due to its computational efficiency for large systems with numerous atoms compared to wavefunction-based methods. The Spin-Flip approach was used to provide a more accurate description of correlation effects, which are crucial for studying events such as bond breaking, and electronic states crossing regions. The merocyanine-spiropyran photoreaction is a ring-closing/opening reaction that occurs when a molecule is exposed to visible light. The aim of this project is to explore the relaxation pathways of this reaction through statical calculations. The methodology involved geometry optimization of the ground and excited states, calculation of vertical excitation energies, determination of minimum-energy crossing points, and exploration of potential energy surfaces. These analyses were performed to investigate the reaction mechanisms, reveal the energy landscape, and provide insights into potential nonradiative decay pathways. Additionally, the impact of factors such as solvents and electron-donating/withdrawing effects on the reaction was investigated.

Item Type:	Thesis (Master's Thesis / Essay)
Supervisor name:	Faraji, S.S. and Portale, G.
Degree programme:	Chemistry
Thesis type:	Master's Thesis / Essay
Language:	English
Date Deposited:	26 Jul 2023 10:28
Last Modified:	26 Jul 2023 10:28
URI:	https://fse.studenttheses.ub.rug.nl/id/eprint/30901

Actions (login required)

View Item