运用密度泛函活性理论的信息论方法研究苯并富烯衍生物的芳香性

文献中已有越来越多的芳香性体系被发现,同时也有越来越多的芳香性指标被提出来,但是如何解释芳香化合物稳定性的起源以及理解芳香性的本质仍然是当今理论化学中一个悬而未决的难题。运用我们新近提出的密度泛函活性理论信息论方法,不久前我们曾对一系列富烯衍生物进行了系统研究并得到了一个全新的认识。本文进一步探讨苯并富烯衍生物的芳香性行为,目的在于考察一个或多个苯环与富烯连接之后其芳香性发生变化的情况。运用香农熵,费舍尔信息,Ghosh-Berkowitz-Parr熵,Onicescu信息能,信息增益,以及相对Rényi熵六个信息量,和四种芳香指标,ASE,HOMA,FLU和NICS,我们系统地研究了信息量和芳香性指标在单、双、三苯并富烯衍生物中的相关性。我们发现,不管是否有苯环与富烯相连,芳香指标和信息量的交叉相关性都是一样的。这表明,虽然苯环本身具有芳香性,但苯环与富烯相连并不能改变富烯的芳香性与反芳香性本质。苯并富烯衍生物与富烯衍生物的芳香性和反芳香性一致。苯并富烯衍生物的芳香性和反芳香性完全取决于富烯本身的芳香性和反芳香性。这些结果为认识和理解复杂体系芳香性和反芳香性起源和本质将提供有益的启示。     

Comparison of hydrothermal,hydrotropic and organosolv pretreatment for improving the enzymatic digestibility of bamboo

Pretreatment is the crucial step to disrupt the recalcitrant structure of lignocellulosic biomass for improving the enzymatic hydrolysis efficiency. Typically, hydrothermal, organosolv and hydrotropic pretreatments are environmentally benign and effective methods. In this work, effects of hydrothermal, organosolv and hydrotropic pretreatments on improving enzymatic hydrolysis of bamboo were comprehensively compared. Hydrotropic pretreatment was more effective in removal lignin and xylose from bamboo fiber cell wall. However, the surface coverage by lignin and extractives were dramatically displaced during organosolv pretreatment as investigation by X-ray photoelectron spectroscopy. After pretreatments, the crystallinity of cellulose in pretreated substrates has a significant reduction, and pores were exposed on fiber surface. The residual content of acetyl and phenolic groups in hydrotropic pretreated substrates is lower than organosolv pretreated substrates. In order to deeply assess the delignification of pretreatments, the isolated lignins obtaining from pretreatments process were characterized by Fourier transform infrared spectroscopy also. It was revealed that hydrotropic lignin contained more phenolic hydroxyl group and syringyl units than organosolv lignin. Compared to hydrothermal and organosolv pretreatment, cellulase adsorption capacity of pretreated substrates was notably improved by hydrotropic pretreatment, which indicating the better enzyme accessibility of cellulose. Eventually, the maximum glucose yield was obtained from hydrotropic pretreated substrates.     

Determination of hyperfine tensor components from nuclear frequencies at canonical orientations of the g-tensor

The analytical procedure for the determination of all components of the symmetric hyperfine tensor of the I=1/2 nucleus in the g-tensor coordinate system is described, assuming that nuclear frequencies corresponding to the principal directions of the g-tensor and exact values of the external magnetic field (or nuclear Zeeman frequencies) are experimentally available.     

Sound velocity dispersion in a solution with two critical points

The dispersion of the sound velocity in a solution with a region of stratification has been investigated experimentally in the frequency range from 2.6 MHz to 12 GHz. It is found that the dispersion of the sound velocity below the lower critical temperature of stratification reaches 22% and depends linearly to the temperature above the upper critical temperature of separation, the dispersion of the sound velocity is much smaller and has a different linear dependence on the temperature. Pis’ma Zh. éksp. Teor. Fiz. 64, No. 3, 166–168 (10 August 1996)     

原子和离子的f^k与g^k的计算方法

本文给出了原子和离子能量表达式中的库仑积分与交换积系数ｆ＾ｋ，ｇ＾ｋ的计算方法，同时给出了计算中所涉及的Ｒａｃａｈ系数，Ｕ＾（＾Ｋ＾），Ｖ＾（＾Ｋ＾）和Ｃ＾（＾Ｋ＾）矩阵等光谱参量的计算方法，用ＦＯＲＴＲＡＮⅣ语言编写了关于ｆ＾ｋ和ｇ＾ｋ的计算机程序，只要输入与光谱项有关的量子数，即可迅速得到相应的ｋ＾ｆ，ｇ＾ｋ值，避免了烦琐的人工推算。