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

The synthesis and structure of the title compound, C16H12N2O2, are described. The observed conformation in the solid state is similar to that determined previously by 1H NMR and two-dimensional COSY NMR analysis.

Methyl 2-(2-pyridyl)­quinoline-4-carboxyl­ate

The recently introduced 3-21G split-valence basis sets for second-row elements have been supplemented with functionsof d-type symmetry. The resulting basis sets, termed 3-21G(*), are for use in conjuction with unsupplemented 3-21G representationsfor first-row elements. Equilibrium structures calculated by using 3-21G(*) are generally in good accord with available experimentaldata and are markedly improved over the corresponding 3-2 1 G level geometries, especially for hypervalent compounds andfor molecules incorporating bonds between two second-row elements. 3-21G(*) level normal-mode vibration frequencies,hydrogenation energies, and electric dipole moments are also generally but not always in better agreement with their respectiveexperimental quantities than are those obtained by using the unsupplemented 3-21G basis set. Overall, the 3-21G(*) basisset yields molecular properties that are uniformly close to those obtained with the much larger 6-31G* representation. The3-21G(*) basis set is still relatively compact and as such is generally applicable to molecules of moderate size.

Self-consistent molecular orbital methods. 24. supplemented small split-valence basis sets for second-row elements

Reaction of molecular oxygen with pyridinehemochromes in aqueous solution

Heat of formation of 1,1-dimethylsilaethylene by ion cyclotron resonance spectroscopy

Synthesis and characterization of a novel azobenzene derivative 4-(4-nitrophenylazo) thiophenol is reported. The preliminary investigation of this ligand as a probe for the demonstration of surface−core electronic communication in CdS quantum dot nanoparticles is discussed.

William J. Pietro

Papers

Methyl 2-(2-pyridyl)quinoline-4-carboxylate

Self-consistent molecular orbital methods. 24. supplemented small split-valence basis sets for second-row elements

Reaction of molecular oxygen with pyridinehemochromes in aqueous solution

Heat of formation of 1,1-dimethylsilaethylene by ion cyclotron resonance spectroscopy

Using a Push-Pull Azobenzene Haptan to Probe Surface-Core Electronic Communication in Surface-Functionalized CdS Quantum Dots

William J. Pietro

Papers

Methyl 2-(2-pyridyl)­quinoline-4-carboxyl­ate

Self-consistent molecular orbital methods. 24. supplemented small split-valence basis sets for second-row elements

Reaction of molecular oxygen with pyridinehemochromes in aqueous solution

Heat of formation of 1,1-dimethylsilaethylene by ion cyclotron resonance spectroscopy

Using a Push-Pull Azobenzene Haptan to Probe Surface-Core Electronic Communication in Surface-Functionalized CdS Quantum Dots

Methyl 2-(2-pyridyl)quinoline-4-carboxylate