Search for dissertations about: "fulvalene"

Found 1 swedish dissertation containing the word fulvalene.

2. 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 : 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