Search for dissertations about: "Excited state aromaticity"

Found 4 swedish dissertations containing the words Excited state aromaticity.

  1. 1. Ground and Excited State Aromaticity : Design Tools for π-Conjugated Functional Molecules and Materials

    Author : Christian Dahlstrand; Henrik Ottosson; Miguel Solà; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; fulvene; fulvalene; polyfulvene; aromaticity; triplet state; excited state; Clar structure; polybenzenoid hydrocarbons PBH ; conjugated polymers; computational chemistry; optical spectroscopy; Kemi med inriktning mot organisk kemi; Chemistry with specialization in Organic Chemistry;

    Abstract : 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). READ MORE

  2. 2. Excited State Aromaticity and Antiaromaticity : Fundamental Studies and Applications

    Author : Rabia Ayub; Henrik Ottosson; Manabu Abe; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Baird s rule; Clar s rule; Computational quantum chemistry; Excited state aromaticity; Excited state aromaticity indicators; Organic photochemistry; Polycyclic conjugated hydrocarbons; Chemistry with specialization in Organic Chemistry; Kemi med inriktning mot organisk kemi;

    Abstract : 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. READ MORE

  3. 3. Influence of Aromaticity on Excited State Structure, Reactivity and Properties

    Author : Kjell Jorner; Henrik Ottosson; Rainer Herges; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; photochemistry; aromaticity; computational chemistry; Chemistry with specialization in Organic Chemistry; Kemi med inriktning mot organisk kemi;

    Abstract : 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. READ MORE

  4. 4. Conjugation in Organic Group 14 Element Compounds : Design, Synthesis and Experimental Evaluation

    Author : Rikard Emanuelsson; Henrik Ottosson; Rik Tykwinski; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; conjugation; conductance; electronic structure; Group 14 elements; hyperconjugation; molecular electronics; organosilicon chemistry; Chemistry with specialization in Organic Chemistry; Kemi med inriktning mot organisk kemi;

    Abstract : This thesis focuses on the chemical concept of conjugation, i.e., electron delocalization, and the effect it has on electronic and optical properties of molecules. READ MORE