氢原子在过渡金属修饰的Mg(0001)面扩散的第一性原理研究

基于密度泛函理论(DFY)的第一性原理计算方法,对氢原子在过渡金属(Sc、Ti、Cr、Mn、Fe、Co、Ni、Cu、V、Zn)修饰的Mg(0001)表面扩散性能进行了研究.研究发现过渡金属元素Sc、Ti、V、Cr、Mn、Fe、Co、Ni和Cu选择替代在镁表面第二层稳定,而Zn则选择替代在第一层稳定.当镁表面掺杂Zn和Cu时,氢原子选择停留在表面稳定;当掺杂Sc、Ti、V、Cr、Mn、Fe、Co和Ni时,氢原子选择进入镁块体内部.值得一提的是氢原子通过从过渡金属顶部通道扩散进入镁块体内部的势垒大大降低,笔者用差分电荷密度分析后发现氢原子与过渡金属原子成键使扩散势垒降低.当氢原子进入镁块体内部后靠近Sc、Ti、V、Cu和Zn原子时,将与这些过渡金属原子成键,从而阻碍了氢原子继续向内部扩散;而氢原子靠近Cr、Mn、Fe、Co、Ni原子时,选择离开过渡金属从而促进了氢原子向块体内扩散,可以大幅改善镁基储氢材料的吸氢动力性能.     

BODIPY Dyes Bearing Multibranched Fluorinated Chains: Synthesis,Structural, and Spectroscopic Studies

A small series of boron-dipyrromethene (BODIPY) dyes, characterized by the presence of multibranched fluorinated residues, were designed and synthesized. The dyes differ in both the position (para-perfluoroalkoxy-substituted phenyl ring or boron functionalization) and number of magnetically equivalent fluorine atoms (27 or 54 fluorine atoms per molecule). Photophysical and crystallographic characterization of the synthesized BODIPYs was carried out to evaluate the effect of the presence of highly fluorinated moieties on the optical and morphological properties of such compounds.     

Labdanes: antifungal compounds isolates from the resinous exudate of Madia sativa against Phytophthora cinnamomi Rands

Abstract

In this study, resinous exudate from Madia sativa was analyzed by GC-MS. The major bioactive compounds 13,14,15-trihydroxylabd-7-ene (14) and 3,14,15-trihydroxylabd-8-ene (15) were isolated and their structures were determined by NMR. The antifungal activity of the resinous exudate and the labdanes compounds was evaluated using the inhibitory effects on the mycelial growth of plant pathogen Phytophthora cinnamomi causing root rot of various crops. The evaluation of the resinous exudate showed no inhibition over 50% at 75?mg/L, while compound 15 had the stronger effect on the myceliar growth of P. cinnamomi, with a 94.6% inhibition at 175?mg/L. The same way, the mixture of both compounds in equal parts did not show a synergistic effect but showed similar percentages of mycelial growth inhibition from 25?mg/L with respect to the compounds separately.     

干风冷水型转轮空调系统全寿命特性研究

干风冷水型转轮空调系统是一种新型的转轮除湿空调系统,它基于吸附除湿和再生式蒸发冷却技术能够在夏季同时输出干空气和较低温度的冷冻水,克服了现有转轮除湿空调显热处理能力的不足。本文采用全寿命周期研究方法,对此种新型转轮空调系统在上海夏季和冬季运行的模式下进行全寿命的能耗分析、全寿命经济分析及碳信用分析,并与传统蒸汽压缩式空调系统进行对比。     

Syntheses of quinazoline-2,4-dione alkaloids and analogues from Mexican Zanthoxylum species

Quinazolinone and quinazolinedione derivatives are of considerable interest due to their wide array of pharmacological properties. In this paper we report the synthesis of ten quinazolinediones. The previous isolation of two of these compounds, namely 1-methyl-3-(2'-phenylethyl)-1H,3H-quinazoline-2,4-dione and 1-methyl-3-[2'-(4'- methoxyphenyl)ethyl]-lH,3H-quinazoline-2,4-dione, from the seed husks of Mexican Zanthoxylum species has been reported.     

Prenatal stress and subsequent exposure to chronic mild stress influence dendritic spine density and morphology in the rat medial prefrontal cortex

Background  

Both prenatal stress (PS) and postnatal chronic mild stress (CMS) are associated with behavioral and mood disturbances in humans and rodents. The aim of this study was to reveal putative PS- and/or CMS-related changes in basal spine morphology and density of pyramidal neurons in the rat medial prefrontal cortex (mPFC).     

Electric π dipole polarizabilities in the ground and first excited singlet states of N-retinylidene derivatives

Ground and first excited singlet state electric π dipole polarizabilities for a set of 23 N-retinylidene derivatives are reported. The calculations are made by means of second order perturbation theory with Hückel state functions as a basis.