The electronic structures of α- and β-gold selenides are studied. α- and β-AuSe are known as mixed valence compounds having linear (AuSe2, Au+) and square-planar (AuSe4, Au3+) units in their structure simultaneously. Our EHTB calculations, however, show that the oxidation states of Au in α- and β-AuSe are both close to +1. This is because the frontier orbitals are largely made up of Se p-orbitals and Au d-orbitals that lie well below the Fermi level. Our results are consistent with the recent X-ray absorption spectroscopy study on AuSe which show that all Au in the compound exhibit a monovalent state independent of their chemical environments.

Three different chemical compositions of total paraffin, total naphthene, total aromatic content in naphtha have been successfully analyzed using FT-Raman spectroscopy. Partial least squares (PLS) regression has been utilized to develop calibration models for each composition from Raman spectral bands. The PLS calibration results showed Blood correlation with those of gas chromatography (GC). Using PLS regression, the spectral information related to each composition has been successfully extracted from highly overlapped Raman spectra of naphtha.

Several cholic acid derivatives containing 1-3 trifluoroacetylbenzoyl (TFAB) moieties were synthesized using selective acetylations, hydrolysis and/or oxidation of cholic acid derivatives and tested as receptors for a carbonate ion through solvent extraction method. The compounds having two and three TFAB moieties exhibited enhanced binding affinities toward a carbonate ion in comparison with those with one TFAB croup and the extent of complex formation also depended on the position of TFAB group attached.

Structural characteristics of isotactic p-alkylphenol acetaldehyde novolak resins with methyl, t-butyl, and t-octyl as the p-substituent and p-t-butylphenol aldehyde novolak resins with methylene, ethylidene, and propylidene as the linkage were calculated using molecular mechanics and molecular dynamics. The five p-alkylphenol aldehyde resins were found to have common structural characteristics that hydroxyl groups of the p-alkylphenols cluster in the center of the molecule by intramolecular hydrogen bonds of hydroxyl groups of the adjacent p-alkylphenols and the alkyl groups are extended out. Distances between oxygen atoms and between p-carbon atoms of the adjacent p-alkylphenols become longer as the size of the p-substituent increases from methyl to toctyl. Bond angles of the linkage built between the adjacent p-alkylphenols become wider by increasing the p-substituent size and by decreasing the linkage size.