Correlated intermolecular interaction components from asymptotically corrected Kohn-Sham orbitals

In these years there was considerable interest inunderstanding of intermolecular forces in energetic(explosive) systems[1—3]. The supermolecular approach(SM) is widely adopted for calculating ab initio in-termolecular interactions. Nevertheless, it is unable toprovide physically meaningful interaction contribu-tions such as electrostatic, induction, repulsion anddispersion energies. In contrast, the symmetry-adaptedperturbation theory (SAPT)[4—8] has the ability to de-rive these correlated…     

高岭石吸附乙烯和苯的Delft分子力学研究

运用Ｄｅｌｆｔ分子力学（ＤＭＭ）程序及其粘土和共轭烯烃力场，计算研究了高岭石对乙烯和苯的吸附作用，探讨了吸附对粘土晶体和有机分子的结构、电荷分布和能量的影响，求得了高岭石吸附乙烯和苯的吸附热等重要物理量．     

DRY METHOD SYNTHESIS OF PURE SILICEOUS FORM OF ZEOLITE ZSM-35

IntroductionZeoliteZSM-35isclassifiedasfcrricritc(FER)t\pc.x'hicllalsoincludesZSM-ZI.ZSM-38andFER.Zeolitesofthist}'pcha\lcrclatit'CI}UlldiscrinlinablcXRDpattcnlswhichindicatetheirsinlilarit\'illst,u.tu,.,I11.Thehighsiliceousfonllsofthesezeolitesarcgcllcra…     

制备纳米氧化锌的新方法

以草酸和醋酸锌为原料，用室温固相化学反应首先制备前驱物二水合草酸锌，后者在微波场辐射分解得到产物纳米氧化锌。用XRD，TEM和IR等技术对产物的组成，大小及形貌进行了表征。结果表明：产物纳米氧化锌为粒度分布均匀的球形六角晶系结构，平均粒径约为8nm。     

A first synthesis of thiophene dendrimers

[structure: see text] Thiophene dendrons and dendrimers were designed and synthesized using a convergent approach. Metal-mediated coupling reactions were used in the synthesis. A rational approach allowed the formation of alphaalpha, betabeta, and alphabeta linkages between the dendrons and thiophene units.     

A New Convenient Method for the Resolution of 1, 1''''-Binaphthalene-2, 2''''-diol Via a Phosphite Using (-)-Menthol as Resolving Agent

Optically active 1,1-binaphthalene-2, 2-diol has become a quite important chiral source in different fields of chirotechnology, especially in asymmetric synthesis1. Its synthesis and resolution has been extensively studied and various resolution methods have been reported2. Among the reported resolution methods, the following three, namely, via the formation of phosphoric acid derivatives3, boric acid derivatives4 and inclusion complexes5, are the most important. OHOH+_( )-1(-)-(S)-1(+)-(R)…     

Solubility Measurements of Surfactants and Dissolution of Cytochrome c in 1,1,1,2‐Tetrafluoroethane Modified with Organic Solvents

The solubilities of four surfactants, sodium bis‐2‐ethylhexyl sulfosuccinate (AOT), cetyltrimethylammonium chloride, didodecyldimethylammonium bromide, and n‐dodecyltrimethylammonium chloride in liquid refrigerant 1,1,1,2‐tetrafluoroethane (R134a) modified with methanol, ethanol, and 2‐propanol were measured. The measurements were performed under 25 and 50 bar at 25 °C. The solubility of AOT was as high as 92 mM in R134a with addition of 2% ethanol. Cytochrome c molecules were then verified to be soluble in the AOT‐containing and ethanol‐modified R134a solution. Accordingly, liquid R134a is suggested as a potential extraction solvent for hydrophilic compounds.     

RNA Methylation m6A: A New Code and Drug Target?

The m⁶A‐RNA modification is a dynamic and reversible process, which has emerged as a new RNA code for the regulation of gene expression. The functional network of methyltransferases (writers), demethylases (erasers), and binding proteins (readers) modulate the level of m⁶A modification. Dysfunction of RNA methylation has been associated with various fundamental biological processes and human diseases. Herein, we briefly introduce an understanding‐enabled manipulation on m⁶A‐RNA modification with an emphasis on the use of small‐molecule intervention.      

Two novel dicoumaro-p-menthanes from Gerbera piloselloides (L.) CASS

Two new type dicoumarins (dicoumaro-p-menthanes), named dibothrioclinins I (1) and II (2) were isolated from the roots and rhizomes of Gerbera piloselloides (L.) CASS., collected in Yunnan Province, China. Their structures were elucidated on the basis of MS, 1D ((1)H-NMR, (13)C-NMR, DEPT and NOE) and 2D ((1)H-(1)H COSY, HMQC, HMBC) NMR spectral analyses. The relative structures of the two compounds were established by NOE difference spectroscopy and further confirmed by single-crystal X-ray diffraction studies.     

Strong Attraction of Caffeine to the Mercurous Dumbbell in the Salt [Hg2(Caf)2](ClO4)2(H2O)2

Colourless single crystals of the caffeine adduct of mercurous perchlorate dihydrate, [Hg₂(Caf)₂](ClO₄)₂(H₂O)₂, were grown from aqueous solutions of mercurous perchlorate and caffeine by isothermal evaporation at ambient temperature. The crystal structure (monoclinic, P2₁/n, Z = 4, a = 1628.0(2), b = 780.4(1), c = 2229.6(3) pm, β = 99.84(1)°, R₁(all data) = 0.0894) contains [trans‐Caf‐Hg‐Hg‐Caf]²⁺ cations with a Hg‐Hg distance of 250.88(6) pm, Hg‐N (bond) distances of 214.4(6) and 215.1(6) pm and Hg‐Hg‐N angles of 176.9(2) and 165.1(2)°, respectively. These cations are attached via weak Hg‐O contacts to dimers which are further arranged to leave large channels into which one crystal water molecule is included. The second water molecule and the two perchlorate anions are weakly attracted to one Hg atom.