亲电取代反应中活性位点预测方法的比较

预测发生亲电取代反应的活性位点具有重要的理论和实际意义. 目前已提出了许多基于反应物自身电子结构的预测方法. 本文选择14 个单取代苯和8 个双取代苯作为测试集,对14 种预测方法的可靠性进行了详细的比较分析. 结果表明,福井函数、平均局部离子化能等体现局部电子软度的方法特别适合含有邻对位定位基的单取代苯和双取代苯体系,但对于含有单个间位定位基的体系,这类方法往往预测失败. 基于静电效应的预测方法整体表现明显不如体现局部软度的方法,但更适合含有单个间位定位基的体系. 对所有体系预测能力最稳健的是双描述符,因此可以作为普适性的预测方法.     

CHARACTERIZATIONS AND RELATIONSHIPS BETWEEN OUTDOOR AND INDOOR BIOAEROSOLS IN AN OFFICE BUILDING

1.IntroductionBioaerosolsaremicroorganismsorparticles,gases,vapors,orfragmentsofbiologicalorigin(i.e.,aliveorreleasedfromalivingorganism)thatexistintheair.Bioaerosolsareeverywhereintheenvironment.Underfavorableconditions,bioaerosolsareabletogrowandpropagateonavarietyofbuildingmaterialsandindoorsurfaces,causingindoorairpollution.Therefore,owingtotheirubiquitouspresenceinnature,bioaerosolsasapollutionsourcearealmostinevitableinarangeofenclosedenvironmentsandincommunityair(Kodama&McGee,1986;Lig…     

THERMODYNAMIC AND PARTICLE-DYNAMIC STUDIES ON SYNTHESIS OF SILICA NANOPARTICLES USING MICROWAVE-INDUCED PLASMA CVD

1. Introduction1.1 Silica nanoparticles and synthesis methods Silica (SiO2) nanoparticles are widely used in industry asan active filler for polymer reinforcement, a rheologicaladditive in fluids, a free flow agent in powders, and anagent for chemical mechanical polishing during IC (inte-grated circuit) fabrication (Sniegowski & de Boer, 2000).Silica powder is also used for producing silicon carbide(Koc & Cattamanchi, 1998) or opaque silica aerosols (Leeet al., 1995). Many methods can …     

OFDMA中继系统中基于QoS保证的资源分配算法

研究了 OFDMA 中继下行链路通信系统中的动态资源分配问题,提出了一种可以保证用户最低 QoS 需求的资源分配算法.首先在简化资源优化问题的过程中,采用等功率分配方法以降低算法复杂度,然后通过拉格朗日松弛优化方法推导出了子载波分配和中继选择最优解,并在此基础上引入用户速率权衡因子,根据速率权衡因子越大的用户,越具有选择子载波和中继的优先权这一准则进行子载波分配和中继选择.仿真结果表明:新算法能够获得较高的系统容量,同时也能很好地保证不同用户的最低速率需求.     

开壳层微扰理论的性能研究

采用一系列开壳层分子来检验我们最近提出的开壳层微扰理论(J Chem Theory Comput,2009,5:931―936,简称OSPT)的有效性.我们首先采用双重态分子NH2来讨论OSPT的收敛性.微扰能量计算至400阶.基函数为6-13G.选择这个基函数是为了易于进行完全组态相互作用计算(简称FCI),以及和FCI结果比较.几何结构有3种:(1)N-H键长为平衡键长,(2)N-H键长为平衡键长的1.5倍,(3)N-H键长为平衡键长的2.0倍.在这3种情况下,键角∠HNH均为103.2°.在第一种情况,NH2完全为单参考态分子.随着N-H键长逐渐偏离平衡键长,NH2波函数开始显示出多参考态性质.从微扰量能的角度来看,在第一种情况,微扰能量很快就单调收敛至完全组态相互作用(简称FCI)的计算结果.第二种情况,微扰能量稍微有一点振荡,但也很快收敛至FCI的结果.第三种情况对单参考态微扰理论是一种考验,微扰能量振荡比较明显,收敛较慢.在这3种情况下,我们提出的OSPT微扰方法均比文献中报道的ZAPT(the Z-averaged perturbation theory)方法和RMP方法(restricted ...     

Synthesis and gelation behaviors of five new dimeric cholesteryl derivatives

Five new diacid amides of di-cholesteryl L-glycinates were designed and prepared.The compounds with linkers containing 0,1, 2,3,or 4 methylene units are denoted as 1,2,3,4,and 5,respectively.Their gelation behaviors in 25 solvents were tested as novel low-molecular-mass organic gelators(LMOGs).It was shown that the length of the linker connecting the two-cholesteryl residues in a gelator plays a crucial role in the gelation behavior of the compound.1 gels 11 of the 25 solvents tested at a concentration lowe...     

Two New Diterpene Alkaloids from the Roots of Spiraea japonica var. Acuta

Spiraea japonica L. (Rosaceae) is widely distributed in Yunnan Provence, P. R. China. Previous chemical investigations on S. japonica and its varieties have led to the report of 7 new atisane-type diterpenoids and 38 new diterpene alkaloids of atisine- and hetisine-type1-11. This paper describes the isolation and structure elucidation of two new diterpene alkaloids named spiratines A and B (1-2). Their structures were elucidated on the basis of 1D and 2D NMR experiments (HMQC, HMBC, 1…