Sökning: "aromaticity"
Visar resultat 1 - 5 av 11 avhandlingar innehållade ordet aromaticity.
1. Ground and Excited State Aromaticity : Design Tools for π-Conjugated Functional Molecules and Materials
Sammanfattning : The main focus of this thesis is on the aromaticity of the ground state and electronically excited states of π-conjugated molecules and polymers, as well as how aromaticity is connected to their properties.The electronic structures of polybenzenoid hydrocarbons (PBHs) were explored through density functional theory (DFT) calculations and the π-component of the electron localization function (ELFπ). LÄS MER
2. Excited State Aromaticity and Antiaromaticity : Fundamental Studies and Applications
Sammanfattning : The central theme of this thesis is the ability to tune various molecular properties by controlling and utilizing aromaticity and antiaromaticity in the lowest electronically excited states. This investigation is based on qualitative theory, quantum chemical (QC) calculations and experimental work. LÄS MER
3. Influence of Aromaticity on Excited State Structure, Reactivity and Properties
Sammanfattning : This thesis describes work that could help development of new photochemical reactions and light-absorbing materials. Focus is on the chemical concept "aromaticity" which is a proven conceptual tool in developing thermal chemical reactions. It is here shown that aromaticity is also valuable for photochemistry. LÄS MER
4. Hyperconjugation in Group 14 Organic Compounds : Design and Property Investigations
Sammanfattning : Nowadays π-conjugated molecules are widely used as materials for devices in organic and molecular electronics. This is due to the ability of such molecules to conduct electricity. However, π-conjugation leads to molecular rigidness and associated lower solubility, which limits possible applications. LÄS MER
5. Catalysis of Quantum Chain Photoisomerizations: Calculations of Triplet Energy Surfaces and Measurements of Quantum Yields
Sammanfattning : Triplet state cis-trans photoisomerizations of olefins is the theme of this thesis, and the goal is to make the isomerizations as efficient as possible. The shape of the triplet potential energy surface (T1 PES) is essential for this, and the possibility of calculating these T1 PESs for two smaller olefins, using the computationally inexpensive density functional theory (DFT) methods, was investigated. LÄS MER