Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 12 of 12 for “"Frontier orbitals"”.
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Tunneling spectroscopy of highly ordered organic thin films
… to derive the energetic positions of the HBC frontier orbitals and the energies of the molecular states next to these frontier orbitals from Tunneling Spectroscopy measurements. These measurements were performed using two different tip materials. The results are compared to UPS measurements, …
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A Combined Study of Mesomorphism, Optical and Electronic Properties of Novel Columnar Liquid Crystals
… hole conduction if the occupied and unoccupied frontier orbitals are localized on different parts of the molecule and only the unoccupied frontier orbitals electronically interact in columnar stacks. This thesis describes the first systematic approach to different types of donor-acceptor DLCs …
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Supramolecular organisation, conformation and electronic properties of porphyrin molecules on metal substrates
… density distribution associated with individual frontier orbitals were imaged via dI/dV mapping. The symmetry and form of the molecular orbitals could be directly correlated to the saddle-shaped conformational adaptation for the case of Co −TPP.
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DRIVING NOVEL REACTIVITY BY DECODING THE ELECTRONIC STRUCTURE OF NONTRIGONAL PHOSPHORUS TRIAMIDES
… NMR spectroscopy is utilized to probe the frontier electronic structure of nontrigonal phosphorus triamides in comparison to trigonal analogues. This provides the first known analysis of the pairwise frontier orbitals that govern biphilic reactivity and offers a routine and facile method by …
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Gold-nickel surface alloy chemistry with oxygen and carbon monoxide
… originate from differences in the O₂ and CO frontier orbitals' electron configuration, and hence, the surface-adsorbate densities of states near the Fermi level. The vibrational loss features' center frequencies and intensities also reflect the alloy morphology. Distinct molecular O₂ species …
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Quantum and classical dynamics of molecular scale structures
… the difference in Fermi energies relative to the frontier orbitals of the molecules. Furthermore, the electrical conductance in the graphene–molecule–Au junction leading to an increase in the electrical conductance compared with Au–molecule–Au junctions, which suggests that graphene offers …
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Electronic Properties and Langmuir-Blodgett Films of Discotic Organic Semiconductors
… devices are an insufficient control over their frontier orbital energies and the alignment of their columnar stacks. This dissertation reports a first systematic study on the control of frontier orbital energies, along with other electronic properties, by alterations of molecular structure and …
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From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines
… groups lowers the energy of the molecular frontier orbitals; increasing the chemical stability of the Pc. Open d-shell metal centers also introduce several partially occupied states near the top of the Pc valence band, which have electron density localized on the metal center.</p> <p>The …
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Elementary processes in layers of electron transporting Donor-acceptor copolymers : investigation of charge transport and application to organic solar cells
… optical band gap and to optimize the molecular frontier orbitals as well as the manifold of structural sites that enable chemical modifications has created a tremendous variety of copolymer structures. Today, these materials reach or even exceed the performance of amorphous inorganic …
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Electronic properties of nano and molecular quantum devices
… resonance with either the occupied or unoccupied frontier orbitals. The different conductance and β values between MES, PC, and TCB have been further explored using DFT-based models of the molecular junction, which include solvent molecules interacting with the oligoyne backbone. Good agreement …
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Novel Organometallic Mixed Valence Complexes
… or dppe) increases the chain character of the frontier orbitals. Homo-bimetallic complexes containing a bis(ethynyl) substituted para-carborane bridging moiety were synthesised (Chapter four) together with the monometallic complex Mo(C≡CC2B10H11)(dppe)(η7-C7H7). The mono-metallic complex was …