Simple evaluation of Franck–Condon factors and non‐Condon effects in the Morse potential

The calculation of Franck–Condon factors between different 1‐D Morse potential eigenstates using a formula derived from the Wigner function is discussed. Our numerical calculations using a simple program written in Mathematica are compared with other calculations. We show that our results have a similar accuracy as those calculations performed with more sophisticated methods. We discuss the extension of our method to include non‐Condon effects in the calculation. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 88: 280–295, 2002     

Studies on the Spectral Behavior between Protein with Poniacyl Carmine 2B and its Analytical Application

In this paper, the spectral behavior of protein and Poniacyl Carmine 2B (PC 2B) has been studied by spectrophotometric method. The conditional constants, apparent combination constant K and maximum binding number n, were used to express the combination ability of the reactions between PC 2B and protein under a set of given conditions. The Sandell index s was used to express the sensitivity of the determination of protein. The factors, acidity, PC 2B concentration and the ionic strength, were discussed by the change of apparent combination constant and maximum binding number. It was found that acidity of the solution, PC 2B concentration and ionic strength had a significant effect on the sensitivity of the assay of protein. Under the optimal conditions, the apparent combination constant K and the maximum binding number n were 2.36 × 10⁶ L mol^?1 and 95, respectively. With further investigation, it was found that the Scatchard model was suitable in treating the data obtained in the experiments. In the buffer medium of HCl‐KCl at 1.87, the addition of protein made the maximum absorption of the system move from 527 nm to 513 nm. Its apparent molar absorptivity is 4.46 × 10⁵ Lmol^?1 cm^?1 at 513 nm. Beer's law is obeyed in the range of 0 ? 55 μg mL^?1. The system developed in this paper has been used for the determination of protein in milk powder successfully.     

QSPR Modeling of the Reactivity Parameters of Monomers in Radical Copolymerizations

For a series of monomers, QSPR test analysis is performed by optimizing the correlation weights of the local invariants of molecular graphs representing monomer structures in order to construct models of the reactivity parameters of monomers Q and e. This approach may be used as a tool in reactivity predictions for monomers for which no experimental data on Q and e are available.Original Russian Text Copyright © 2004 by A. A. Toropov, V. O. Kudyshkin, N. L. Voropaeva, I. N. Ruban, and S. Sh. Rashidova__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 6, pp. 994–998, November–December, 2004.     

醌类化合物的超临界流体萃取研究进展

综述了国内近20年来超临界流体萃取技术应用于醌类化合物分离的研究进展,重点介绍了超临界流体萃取技术在中草药中醌类化合物的分析测定方面的应用,分析了影响醌类成分提取效果的主要因素,优化萃取温度和萃取压力能够改善琨类化合物的分离效果,夹带剂的使用则有效地提高了超临界流体的萃取能力。     

Composition and spectral studies of polyaniline salts

Five different polyaniline salts have been prepared by chemical polymerization of aniline in aqueous solution of different acids. The polyaniline base was obtained from the corresponding polyaniline salt by dedoping using aqueous ammonium hydroxide solution. Electron paramagnetic, electronic absorption, infrared spectral and conductivity measurements have been performed on the polyaniline salts and polyaniline bases. This composition and the extent of dopant in polyaniline salt systems have been determined. There is no definite correlation between the conductivity and the stoichiometric ratio between the polyaniline base and the acid, and also the spin concentration.     

Broadband and band-selective IMPRESS-gHMBC: compensation of refocusing inefficiency with synchronized inversion sweep

Compensation of refocusing inefficiency in a gHMBC experiment by replacing the rectangular pi pulse with a pair of adiabatic pulses with synchronized inversion sweep (CRISIS) significantly improves the performance of the gHMBC experiment. The CRISIS-gHMBC experiment retains the pure absorptive shapes in F1 and hence results in better lineshape and higher resolution than the current versions of magnitude mode gHMBC spectra. When used as a broadband experiment, CRISIS-gHMBC, owing to better refocusing efficiency of the adiabatic pulse pairs, gives improved performance across the 13C spectral width. Moreover, it is shown that CRISIS-gHMBC is a robust and improved alternative and when used along with the IMPRESS (Improved Resolution using Symmetrically Shifted pulses) technique further increases the sensitivity and resolution without additional experimental time. The IMPRESS-CRISIS combination is demonstrated for broadband gHMBC and band-selective gHMBC experiments. The ICbs-gHMBC [IMPRESS-CRISIS-band-selective gHMBC] experiment is an attractive and better alternative to individual band-selective gHMBC.     

Synthesis, band structure, and optical properties of Ba2ZnV2O8

A novel compound Ba₂ZnV₂O₈ has been synthesized in high temperature solution reaction and its crystal structure has been characterized by means of single crystal X-ray diffraction analysis. It crystallizes in monoclinic system and belongs to space group P2₁/c with a=7.9050(16), b=16.149(3), , β=90.49(3). It builds up from 1-D branchy chains of [ZnV₂O₈⁴⁻]_∞, and the Ba²⁺ cations are located in the space among these chains. The IR spectrum, ultraviolet-visible diffuse reflection integral spectrum and fluorescent spectra of this compound have been investigated. The calculated results of energy band structure by the density functional theory method show that the solid-state compound of Ba₂ZnV₂O₈ is an insulator with direct band gap of 3.48 eV. The calculated total and partial density of states indicate that the top valence bands are contributions from the mixings of O-2p, V-3d, and Zn-3d states and low conduction bands mostly originate from unoccupied antibonding states between the V-3d and O-2p states. The V-O bonds are mostly covalence characters and Zn-O bonds are mostly ionic interactions, and the ionic interaction strength is stronger between the Ba-O than between the Zn-O. The refractive index of n_x, n_y, and n_z is estimated to be 1.7453, 1.7469, and 1.7126, respectively, at wavelength of 1060 nm for Ba₂ZnV₂O₈ crystal.     

Electroreduction of Aryldiazonium Ion at the Polar and Non-Polar Faces of ZnO: Characterisation of the Grafted Films and Their Influence on Near-Surface Band Bending

ZnO is a strong candidate for transparent electronic devices due to its wide band gap and earth-abundance, yet its practical use is limited by its surface metallicity arising from a surface electron accumulation layer (SEAL). The SEAL forms by hydroxylation of the surface under normal atmospheric conditions, and is present at all crystal faces of ZnO, although with differing hydroxyl structures. Multilayer aryl films grafted from aryldiazonium salts have previously been shown to decrease the downward bending at O-polar ZnO thin films, with Zn−O−C bonds anchoring the aryl films to the substrate. Herein we show that the Zn-polar (0001), O-polar (000 ), and non-polar m-plane (10 0) faces of ZnO single crystals, can also be successfully electrografted with nitrophenyl (NP) films. In all cases, X-ray photoelectron spectroscopy (XPS) measurements reveal that the downward surface band bending decreases after modification. XPS provides strong evidence for Zn−O−C bonding at each face. Electrochemical reduction of NP films on O-polar ZnO single crystals converts the film to a mainly aminophenyl layer, although with negligible further change in band bending. This contrasts with the large upward shifts in band bending caused by X-ray induced reduction.     

A Theoretical Study on the Conductivity of Carbon Doped BNNT

From the changes in energy band, density of state (DOS) and electronic structure calculated by the DFT/B3LYP method, the conductivity of carbon doped boron‐nitride nanotube (BNNT), which is formed by C‐C bond substituting B‐N bond, was discussed. The results indicate that the substitution will strengthen the conductivity of the tube, and its semi‐conductivity might be adjusted by controlling the substitution.