Search for dissertations about: "organometallic molecule"

Showing result 1 - 5 of 11 swedish dissertations containing the words organometallic molecule.

  2. 1. Photophysical Properties of Organic and Organometallic molecules

    Author : Oscar Rubio Pons; KTH; []
    Keywords : molecule; two-photon absorption; singlet-triplet. spin-orbit; CASSCF; emission; phosphorescence; DFT; B3LYP;

    Abstract : Highly correlated quantum chemical methods have been appliedto study the photophysical properties of substituted benzenes.With the inclusion of spin-orbit coupling, the phosphorescencesof these molecules have been calculated usingMulti-CongurationalSelf- Consistent Field (MCSCF) quadraticresponse theory. READ MORE

  4. 2. Functional and Modular As=C and P=C Group Motifs

    Author : Daniel Morales Salazar; Andreas Orthaber; Jose Goicoechea; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; materials; physical chemistry; arsaalkenes; phosphaalkenes; DBU; fluorene; photochemistry; arsenic; phosphorus; carbon; hydrogen; sulfur; gold; copper; organic materials; organic electronics; molecular electronics; polymers; transition metal complexes; molecular materials; small molecule; hydrogen bonding; electrochemistry; cyclic voltammetry; chronoamperometry; electropolymerization; artificial intelligence; potentiodynamic; modularity; functionality; XPS; DFT; π-conjugation effects; 2D-NMR; disilenes; siliconoids; group motifs; functional group; emergence; reactivity; reactive systems; organometallic complexes; π-delocalization; low-coordinate; main group chemistry; heavy p-block elements; pnictogens; copper I complex; gold I complex; photosensitizer; XRD; spectroelectrochemistry; electrochromism; smart materials; synthesis; phosphaalkene ligands; imine ligands; hysteresis-like criteria; representative settings; optimal criteria; transient covalence; interactive image; conformer; isomer; ligand scrambling; nanomaterials; stimuli-responsive; optical properties; ligand design; molecular design; X-ray crystallography; emission; self-assembly; As=C; Si=Si; P=C; multiple bond; equilibrium; heteroalkenes; alkenes; reversibility; Raman; ATR-FTIR; ERDA; Kemi; Chemistry;

    Abstract : This work focuses on the design, synthesis, characterization, and application projections of low-coordinated heavy pnictogen-containing (described by the generic letter E, hence E=C) phosphaalkenes (P=C) and arsaalkenes (As=C), with emphasis on the E=C group motifs. The work aims to understand their functional and modular character, reactivity, and potential applications by stabilizing, isolating, and characterizing these species in low-coordination environments. READ MORE

  5. 3. Mechanistic investigation of platinum and palladium catalysed cross- coupling reactions. Implications for the Stille and Heck reactions

    Author : Patrik Nilsson; Kemiska institutionen; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Metallorganisk kemi; Organometallic chemistry; Oorganisk kemi; Inorganic chemistry; parameter fitting; numerical solutions; platinum II ; palladium II ; NMR spectroscopy; transmetallation; Heck; Stille; kinetics; mechanism;

    Abstract : The present thesis deals with various types of palladium(II) and platinum(II) complexes and their use in homogeneous catalysis. The focus has been devoted to mechanistic investigations concerning the Stille and Heck reactions and studies under both catalytic and stoichiometric conditions were conducted. READ MORE

  6. 4. Molecular Electronics : A Theoretical Study of Electronic Structure of Bulk and Interfaces

    Author : Mikael Unge; Sven Stafström; Mads Brandbyge; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular electronics; electron transport; disorder; localization; long-range correlation; organometallic magnets; interface dipole; Computational physics; Beräkningsfysik;

    Abstract : This thesis deals with theoretical studies of the electronic structure of molecules used in the context of molecular electronics. Both studies with model Hamiltonians and first principle calculations have been performed. READ MORE

  7. 5. Hole Transport Materials for Solid-State Mesoscopic Solar Cells

    Author : Lei Yang; Anders Hagfeldt; Erik Johansson; Gerrit Boschloo; Fengling Zhang; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; mesoscopic solar cells; solid-state dye-sensitized solar cells; organometallic halide perovskite; hole transport materials; mesoporous TiO2; conjugated polymer; sensitizer; transient absorption spectroscopy; photo-induced absorption spectroscopy; in-situ photoelectrochemical polymerization; spiro-OMeTAD; P3HT; TPAA; MeO-TPD; bis-EDOT; DEH; Li ion migration; charge recombination; electron lifetime;

    Abstract : The solid-state mesoscopic solar cells (sMSCs) have been developed as a promising alternative technology to the conventional photovoltaics. However, the device performance suffers from the low hole-mobilities and the incomplete pore filling of the hole transport materials (HTMs) into the mesoporous electrodes. READ MORE