Calculations of Transient Absorption Spectra of Transition Metal Complexes
(2024) KEMP30 20241Department of Chemistry
- Abstract
- In this work we study some potential light-harvesting iron complexes. Transient Absorption Spectra (TA ) has been used to determine the lifetime of the different excited states. The issue with this technique is that it is difficult to define the exact contribution of each excited state to the Transient Absorption Spectra. The aim of this work is to use DFT methods to calculate the ground and excited states absorption spectra of some iron complexes and see if it matches with the experimental transient absorption spectra. DFT and TDDFT with B3LYP and B3LYP* were used to optimize and calculate the excited states of some of the promising Fe(II) complexes for photochemical reactions. It has been seen how TDDFT provides a similar result for the... (More)
- In this work we study some potential light-harvesting iron complexes. Transient Absorption Spectra (TA ) has been used to determine the lifetime of the different excited states. The issue with this technique is that it is difficult to define the exact contribution of each excited state to the Transient Absorption Spectra. The aim of this work is to use DFT methods to calculate the ground and excited states absorption spectra of some iron complexes and see if it matches with the experimental transient absorption spectra. DFT and TDDFT with B3LYP and B3LYP* were used to optimize and calculate the excited states of some of the promising Fe(II) complexes for photochemical reactions. It has been seen how TDDFT provides a similar result for the spectra of ground state but the excited states were usually not accurate. Further work would need to be done in order to find the right functionals. (Less)
- Popular Abstract
- For years, efforts have been being made to make an energy transition towards renewable energies. One of them is solar energy such as solar panels. The sun provides energy that can be transformed into electrical energy, however, there is one problem: some of the metals used to make these plates are scarce in the Earth’s crust. For this reason, scientists are looking for new materials made of more abundant metals, such as iron. To study these new materials, various techniques are used. One of these techniques is based on exciting a molecule energetically, as the sun would, to reach an excited state and see what happens when the molecule in this state gives itself a little more energy. The problem lies in the fact that experimentally it is... (More)
- For years, efforts have been being made to make an energy transition towards renewable energies. One of them is solar energy such as solar panels. The sun provides energy that can be transformed into electrical energy, however, there is one problem: some of the metals used to make these plates are scarce in the Earth’s crust. For this reason, scientists are looking for new materials made of more abundant metals, such as iron. To study these new materials, various techniques are used. One of these techniques is based on exciting a molecule energetically, as the sun would, to reach an excited state and see what happens when the molecule in this state gives itself a little more energy. The problem lies in the fact that experimentally it is difficult to break down and identify each of the different behaviors of the molecule involved. This is where the field of computational chemistry comes in: it allows us to study the molecule in each of its individual states. We want to break down the results obtained by scientists through experiments without having to enter a laboratory or have to synthesize any molecule. In this work, simulations are used, to study individually those states that we think the molecule enters when it comes into contact with sunlight and to compare the results with those obtained in a laboratory. Several molecules containing iron, which have shown to be promising in the field of solar energy, have been studied. Despite having shown similarities with the experiments, computational tools still need to be improved to obtain results like the experimental ones. When this is possible, it will not be necessary to go to a laboratory to find out which materials would be useful for solar panels, but only a computer will be needed. (Less)
Please use this url to cite or link to this publication:
http://lup.lub.lu.se/student-papers/record/9165173
- author
- Planelles Samper, Jan LU
- supervisor
- organization
- course
- KEMP30 20241
- year
- 2024
- type
- M2 - Bachelor Degree
- subject
- keywords
- Theoretical Chemistry, Photochemistry, Transient Absorption Spectra
- language
- English
- id
- 9165173
- date added to LUP
- 2024-06-20 14:37:15
- date last changed
- 2024-06-20 14:37:15
@misc{9165173,
abstract = {{In this work we study some potential light-harvesting iron complexes. Transient Absorption Spectra (TA ) has been used to determine the lifetime of the different excited states. The issue with this technique is that it is difficult to define the exact contribution of each excited state to the Transient Absorption Spectra. The aim of this work is to use DFT methods to calculate the ground and excited states absorption spectra of some iron complexes and see if it matches with the experimental transient absorption spectra. DFT and TDDFT with B3LYP and B3LYP* were used to optimize and calculate the excited states of some of the promising Fe(II) complexes for photochemical reactions. It has been seen how TDDFT provides a similar result for the spectra of ground state but the excited states were usually not accurate. Further work would need to be done in order to find the right functionals.}},
author = {{Planelles Samper, Jan}},
language = {{eng}},
note = {{Student Paper}},
title = {{Calculations of Transient Absorption Spectra of Transition Metal Complexes}},
year = {{2024}},
}