The relatively small diffuse function-augmented basis set, 3-21+G, is shown to describe anion geometries and proton affinities adequately. The diffuse sp orbital exponents are recommended for general use to augment larger basis sets.

Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F

2.2. Materials 929 2.3. Factors Influencing Charge Mobility 931 2.3.1. Molecular Packing 931 2.3.2. Disorder 932 2.3.3. Temperature 933 2.3.4. Electric Field 934 2.3.5. Impurities 934 2.3.6. Pressure 934 2.3.7. Charge-Carrier Density 934 2.3.8. Size/molecular Weight 935 3. The Charge-Transport Parameters 935 3.1. Electronic Coupling 936 3.1.1. The Energy-Splitting-in-Dimer Method 936 3.1.2. The Orthogonality Issue 937 3.1.3. Impact of the Site Energy 937 3.1.4. Electronic Coupling in Oligoacene Derivatives 938

Charge transport in organic semiconductors.

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

Gaussian-3 theory (G3 theory) for the calculation of molecular energies of compounds containing first (Li–F) and second row (Na–Cl) atoms is presented. This new theoretical procedure, which is based on ab initio molecular-orbital theory, modifies G2 theory [J. Chem. Phys. 94, 7221 (1991)] in several ways including a new sequence of single point energy calculations using different basis sets, a new formulation of the higher level correction, a spin–orbit correction for atoms, and a correction for core correlation. G3 theory is assessed using 299 energies from the G2/97 test set including enthalpies of formation, ionization potentials, electron affinities, and proton affinities. This new procedure corrects many of the deficiencies of G2 theory. There is a large improvement for nonhydrogen systems such as SiF4 and CF4, substituted hydrocarbons, and unsaturated cyclic species. Core-related correlation is found to be a significant factor, especially for species with unsaturated rings. The average absolute devi...

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers: A Molecular Picture

Building blocks for molecular and macromolecular 'metals'. electronic structure of group iva phthalocyanine monomers and cofacially-joined dimers.

A novel difunctionalized 5,5'-dibromomethylene-2,2' bipyridine ligand was prepared and covalently bound with concurrent crosslinking by a post-polymer modification method to (N-vinylcarbazole-vinylalcohol) copolymer. The electrochemistry and UV-vis spectroscopy results both confirm the covalent attachment of ruthenium transition metal complex to the polymer backbone. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) indicate high thermal stability of the copolymer. The copolymer is also highly phosphorescent making it a potential polymeric material for transition metal based electroluminescent devices.

Synthesis and characterization of partially crosslinked poly(N-vinylcarbazole-vinylalcohol) copolymers with polypyridyl Ru(II) luminophores: Potential materials for electroluminescence

Surface copper immobilization by chelation of alizarin complexone and electrodeposition on graphite electrodes, and related hydrogen sulfide electrochemistry; matrix isolation of atomic copper and molecular copper sulfides on a graphite electrode

Poisoning effect of SCN−, H2S and HCN on the reduction of O2 and H2O2 catalyzed by a 1:1 surface complex of Cu: 1,10-phenanthroline adsorbed on graphite electrodes, and its possible application in chemical analysis

Biodegradable open cell foams of telechelic poly(epsilon-caprolactone) macroligand with ruthenium (II) chromophoric subunits via sub-critical CO2 processing.

William J. Pietro

Papers

Building blocks for molecular and macromolecular 'metals'. electronic structure of group iva phthalocyanine monomers and cofacially-joined dimers.

Synthesis and characterization of partially crosslinked poly(N-vinylcarbazole-vinylalcohol) copolymers with polypyridyl Ru(II) luminophores: Potential materials for electroluminescence

Surface copper immobilization by chelation of alizarin complexone and electrodeposition on graphite electrodes, and related hydrogen sulfide electrochemistry; matrix isolation of atomic copper and molecular copper sulfides on a graphite electrode

Poisoning effect of SCN−, H2S and HCN on the reduction of O2 and H2O2 catalyzed by a 1:1 surface complex of Cu: 1,10-phenanthroline adsorbed on graphite electrodes, and its possible application in chemical analysis

Biodegradable open cell foams of telechelic poly(epsilon-caprolactone) macroligand with ruthenium (II) chromophoric subunits via sub-critical CO2 processing.