Reassignment of the Photoelectron Spectrum of Methylketene Using a Hybrid Model of Harmonic and Anharmonic Oscillators to Compute Franck-Condon Factors.

We constructed a hybrid model of harmonic and anharmonic oscillators to compute Franck-Condon factors and interpret the photoelectron spectrum of methylketene. The equilibrium structures of methylketene and its cation were optimized, and then, the harmonic and anharmonic vibrational frequencies were computed using the B3LYP, PBE0, APFD, and ωB97XD approaches of the density functional theory. The photoelectron spectrum of methylketene was simulated by computing the Franck-Condon factors with both the harmonic and hybrid models.

Theoretical Study of the Negative Ion Photoelectron Spectrum of Cyclooctatetraene via Computation of Franck-Condon Factors.

The equilibrium structures and harmonic vibrational frequencies of the anion and the first triplet state of cyclooctatetraene were computed using the B3LYP, PBE0, and M06-2X approaches of the density functional theory associated with the aug-cc-pVTZ basis set. The first excited singlet state of cyclooctatetraene was calculated using the complete active space self-consistent field method. The photoelectron spectra of cyclooctatetraene anion were simulated for both the triplet and the excited singlet states via computing Franck-Condon factors.

Discovering a Racemate Polycyclic Prenylated Acylphloroglucinol with Unprecedented Skeleton by an ESI-LCMS Analytical Approach.

By an ESI-LC/MS analytical method, a racemate 1 consisting of a pair of unprecedented phloroglucinol enantiomers with a 5/6/5/5/6 fused ring system, (-)-garcinielliptone HG [((-)-1a] and (+)-garcinielliptone HH [(+)-1b], was obtained from the isolates of a CHCl extract of Garcinia subelliptica (heartwood). The gross structure of 1 was elucidated by spectroscopic methods and X-ray single-crystal diffraction data. The absolute configurations of 1a and 1b were unequivocally assigned by analysis on the calculated and experimental circular dichroism spectra and X-ray single-crystal diffraction data.

Bismuth oxyfluoride/bismuth oxyiodide nanocomposites enhance visible-light-driven photocatalytic activity.

This is the first paper to report a series of bismuth oxyfluoride/bismuth oxyiodide (BiOF/BiOI) nanocomposites with different F/I molar ratios, pH values, and reaction temperatures that were synthesized through a template-free and controlled hydrothermal method. These nanocomposites were characterized through scanning electron microscope energy dispersive microscopy (SEM-EDS), transmission electron microscopy (TEM), X-ray diffraction (XRD), Fourier-transform infrared (FT-IR), X-ray photoelectron spectroscopy (XPS), Brunauer-Emmett-Teller (BET), and diffuse reflectance spectroscopy (DRS). Under visible-light irradiation, the BiOF/BiOI composites exhibited excellent photocatalytic activities in the degradation of crystal violet (CV) and 2-hydroxybenzoic acid (HBA).

Controlled hydrothermal synthesis of bismuth oxychloride/bismuth oxybromide/bismuth oxyiodide composites exhibiting visible-light photocatalytic degradation of 2-hydroxybenzoic acid and crystal violet.

This paper presents an unprecedented systematic synthetic study of a controlled hydrothermal method for the preparation of bismuth oxychloride/bismuth oxybromide/bismuth oxyiodide ternary composites (BiOCl/BiOBr/BiOI). The pH, temperature, and KCl:KBr:KI molar ratio for the reactions were adjusted to control the compositions and morphologies of BiOCl/BiOBr/BiOI composites. Scanning electron microscopy-energy dispersive X-ray spectroscopy, transmission electron microscopy, X-ray diffraction, ultraviolet-visible diffuse reflectance spectroscopy, Brunauer-Emmett-Teller specific surface areas, photoluminescence spectroscopy, and X-ray photoelectron spectroscopy, and electron paramagnetic resonance spectroscopy were applied to the products.

Insights into the Photoelectron Spectroscopy of Chlorofluoroethenes Studied by Density-Functional and Coupled-Cluster Theories.

The first two ionic states of chlorofluoroethenes were studied by using both time-independent and time-dependent density-functional theories. We calculated the equilibrium geometries and harmonic vibrational frequencies of 1,1-, cis-, and trans-C2H2FCl and their cations by using the B3LYP and B3PW91 functionals together with the cc-pVTZ and aug-cc-pVTZ basis sets. Franck-Condon factors were computed by the method developed in our group, in which the Duschinsky effect was treated explicitly.

Motorcyclists violating hook-turn area at intersections in Taiwan: an observational study.

Research has suggested that the most typical and catastrophic automobile-motorcycle crash takes place when an automobile manoeuvres into the path of an oncoming motorcycle at intersection, which involves a motorist infringing upon the motorcycle's right of way (ROW). In Taiwan, motorcycles, on the other hand, are the one that has been observed to violate the ROW of approaching automobiles at intersections. Such a ROW-violation by left-turn motorcyclists in front of approaching traffic is a safety problem in terms of its frequency and accident consequence.

An analytical approach for computing Franck-Condon integrals of harmonic oscillators with arbitrary dimensions.

We have developed an analytical approach for computing Franck-Condon integrals (FCIs) of harmonic oscillators (HOs) with arbitrary dimensions in which the mode-mixing Duschinsky effect is taken into account. A general formula of FCIs of HOs was obtained and was applied to study the photoelectron spectroscopy of vinyl alcohol and ovalene (C(32)H(14)). The equilibrium geometries, harmonic vibrational frequencies and normal modes of vinyl alcohol, ovalene, and their cations were computed at the B3LYP/aug-cc-pVTZ or the B3LYP/6-31G(d) level, from which Franck-Condon factors were calculated and photoelectron spectra were simulated.

Photostability of amino acids: photodissociation dynamics of phenylalanine chromophores.

The theoretical prediction of H atom elimination on the excited state of phenol, imidazole and indole, the respective chromophores for the amino acids tyrosine, histidine and tryptophan, and the confirmation of theoretical prediction by experimental observations have a great impact on the explanation of photostability of amino acids upon irradiation with UV photons. On the other hand, no theoretical prediction of the excited state photodissociation dynamics has been made on the other aromatic amino acid, phenylalanine. In this work, photodissociation dynamics for various phenylalanine chromophores, including, phenylethylamine, N-methyl-phenylethylamine, and N-acetyl phenylalanine methyl ester was investigated in a molecular beam at 248 and 193 nm using multimass ion imaging techniques.

Fabrication of porous TiO2 film on Ti foil by hydrothermal process and its photocatalytic efficiency and mechanisms with ethyl violet dye.

Most of commercial dyes and pigments have rather complicated polyaromatic chemical structures with prolonged lifetime surviving in the Mother Nature. However, TiO(2) has been reported as one of the best photocatalytic candidates for degrading dye pollutants. In this report, TiO(2) film/Ti foil was prepared by hydrothermal reaction in alkali solution, the porous TiO(2) film with microcrystalline structure has been obtained.

Biosynthetic mechanism of 2-acetyl-1-pyrroline and its relationship with Delta1-pyrroline-5-carboxylic acid and methylglyoxal in aromatic rice (Oryza sativa L.) callus.

2-Acetyl-1-pyrroline (2-AP) was identified as the major flavor compound in aromatic rice varieties Tainung 71 and 72. In order to understand the mechanism of 2-AP biosynthesis in aromatic rice, we studied the formation of putative precursors, Delta(1)-pyrroline-5-carboxylic acid and methylglyoxal. The endogenous Delta(1)-pyrroline-5-carboxylic acid contents of Tainung 71 and 72 calli reached 191 to 276%, compared to nonaromatic rice Tainung 67.

A new method to calculate Franck-Condon factors of multidimensional harmonic oscillators including the Duschinsky effect.

Calculations of Franck-Condon factors are crucial for interpreting vibronic spectra of molecules and studying nonradiative processes. We have developed a new method for calculating Franck-Condon factors of multidimensional harmonic oscillators including the Duschinsky effect. Closed-form formulas of two-, three-, and four-dimensional Franck-Condon factors were derived straightforwardly by using the properties of Hermite polynomials and Gaussian integrals.

Photodissociation dynamics of the chromophores of the amino acid tyrosine: p-methylphenol, p-ethylphenol, and p-(2-aminoethyl)phenol.

The photodissociation of p-methylphenol, p-ethylphenol, and p-(2-aminoethyl)phenol, chromophores of the amino acid tyrosine, was studied separately for each compound in a molecular beam at 248 nm using multimass ion imaging techniques. They show interesting side-chain size-dependent dissociation properties. Only one dissociation channel, that is, H atom elimination, was observed for both p-methylphenol and p-ethylphenol.

Ab initio calculations of triplet excited states and potential-energy surfaces of vinyl chloride: insights into spectroscopy and photodissociation dynamics.

The equilibrium geometries and harmonic vibrational frequencies of three low-lying triplet excited states of vinyl chloride have been calculated using the state-averaged complete active space self-consistent field (CASSCF) method with the 6-311++G(d,p) basis set and an active space of four electrons distributed in 13 orbitals. Both adiabatic and vertical excitation energies have been obtained using the state-averaged CASSCF and the multireference configuration-interaction methods. The potential-energy surfaces of six low-lying singlet states have also been calculated.

[Clinical study on treatment of patients with upper digestive tract malignant tumors of middle and late stage with Ginkgo biloba exocarp polysaccharides capsule preparation].

Objective: To observe the clinical efficacy of Ginkgo biloba exocarp polysaccharides (GBEP) capsule preparation in treating upper digestive tract malignant tumors of middle and late stage.

Methods: Eighty-six patients of the upper digestive tract malignant tumors were treated with GBEP capsule preparation taken orally. The clinical symptoms and the qualities of life of the patients with single GBEP and combined with operation, radiotherapy or intervention chemotherapy were observed.