A computational quest for the effects of fused rings on the stability of Hammick carbenes type remote N‐heterocyclic carbenes

Substituent effects of fused six, and five‐membered aromatic rings are investigated on the stability, aromaticity, charge distribution, nucleophilic (N), and electrophilic (ω) characters of 20 singlet (s) and triplet (t) Hammick carbenes, at B3LYP/AUG‐cc‐pVTZ and M06‐2X/AUG‐cc‐pVTZ. Results display: (a) The higher thermodynamic and kinetic stability is revealed by carbenes situated between two nitrogen and/or two oxygen heteroatoms of two substituted rings, in a “W” arrangement toward the carbenic center; (b) Regardless of the arrangement, the order of thermodynamical and kinetic stabilization for fused rings is pyrrole > furan > thiophene > phosphole. (c) The substituted Hammick carbenes with two fused heterocyclics, in a given arrangement, show more stability than unsubstituted Hammick carbene; (d) While two five‐membered heterocyclic rings stabilize their corresponding substituted carbenes, two benzene rings destabilize Hammick carbene; (e) In all structures, s species emerges as ground state, exhibiting more stability than its t state; (f) The scrutinized s carbenes show higher N and lower ω than their corresponding t states.     

Controlled remote implementation of partially unknown quantum operation

A protocol for controlled remote implementation of a partially unknown operation on an arbitrary quantum state is proposed. In this protocol, a task can be performed using a GHZ state shared among three distant parties: Alice, Bob and the controller Charlie. This protocol is also generalized to the multi-party control system based on sharing an N-qubit GHZ state. Supported by the Natural Science Youth Teacher Foundation of Xuzhou Institute of Technology, China (Grant No. XKY2007317)     

Structures and properties of novel 5,15-di[4-(5-acetylsulfanylpentyloxy)phenyl] porphyrin derivatives: Density functional theory calculations

Density functional theory (DFT) calculations have been carried out in order to compare the molecular structures, atomic charges, molecular orbitals, electronic absorption spectra, and infrared (IR) spectra of the metal-free 5,15 -di[4-(5-acetylsulfanylpentyloxy) phenyl]porphyrin H₂[DPP(OC₅H₁₀SCOCH₃)₂] (1) (DPP = 5,15-diphenylporphyrin) and its zinc complex Zn[DPP(OC₅H₁₀SCOCH₃)₂] (2), which exhibit novel structures with two 5-acetylsulfanylpentyloxy side chains at the para-positions of opposite meso-attached phenyl groups. The calculated molecular structure and electronic absorption and IR spectra of 1 and 2 are consistent with the experimental results. The influences of meso-substitution, polar solvents, and central metal substitution on the structure and properties of porphyrin derivatives have been investigated by comparing the corresponding data for 1 and 2 with the help of data for the unsubstituted porphyrin derivatives, namely the metal-free porphyrin H₂Por (3) and the porphyrinato-zinc compound (4). The identities of the main transitions in the electronic absorption spectra of 1 and 2 are assigned and the vibrational modes in their IR spectra are identified with the assistance of animated pictures produced based on normal coordinates. The theoretical work presented here will be helpful in increasing our understanding of the structure and spectroscopic properties, as well as substituent and solvent effects, for these novel porphyrin compounds.     

Half-lives and fine structure for the α decay of deformed even-even nuclei

The α-decay properties of well-deformed even-even nuclei are systematically calculated within the multichannel cluster model (MCCM). Instead of working in the WKB framework, the quasibound solution to the coupled Schro¨dinger equation is presented with outgoing wave boundary conditions, and the coupling potential is taken into full account in terms of the general quantum theories. The calculated α-decay half-lives are found to agree well with the experimental data with a mean factor of less than 2. The fine...     

头发元素分析的科学意义及医学应用价值

对近100年来头发元素分析发展历史作了简要回顾，并从头发元素水平代表身体元素总体水平、头发元素含量可以准确测定，以及头发元素分析可用于医学诊断等三个方面论述了头发元素分析的生物学基础及临床意义，重点介绍了中国科学工作者在实验研究和临床实践中的探索和发现。科学实践证明，头发元素分析不仅为揭开古代头发神话提供了解释基础，也为头发的现代应用提供了可靠工具和科学依据。     

C M ? C N D -computable state

The notions of D-computable state and D-concurrence are generalized to the C ^M ⊗ C ^N system. A class of D-computable state on C ^M ⊗ C ^N is given and the calculating method of the lower bound of D-concurrence is provided. The obvious expression of the lower bound of D-concurrence for the state mixed by two D-pure states is derived. Supported by the National Natural Science Foundation of China (Grant No. 60433050) and the Key Project of the Science Foundation of Xuzhou Normal University (Grant No. 06XLA05)     

Isolation,structural determination and cytotoxic activity of two new ceramides from the root of <Emphasis Type="Italic">Isatis indigotica</Emphasis>

Two new ceramides were isolated from the 95% EtOH extract of traditional Chinese medicinal plant Isatis indigotica. Their structures were elucidated as 1-O-β-D-glucopyranosyl-(2S, 3R)-N-(2′-hydroxype-ntacosanoyl)-octadeca-11E-sphingenine (1) and 1-O-β-D-glucopyranosyl-(2S,3R)-N-(2′-hydroxyhe xacosanoyl)-octadeca-11E-sphingenine (2) on the basis of spectroscopic data. Their cytotoxic effects were evaluated by using MTT method.     

Isolation,structural determination and cytotoxic activity of two new ceramides from the root of Isatis indigotica

Two new ceramides were isolated from the 95% EtOH extract of traditional Chinese medicinal plant Isatis indigotica. Their structures were elucidated as 1-O-β-D-glucopyranosyl-(2S, 3R)-N-(2'-hydroxypentacosanoyl)-octadeca-11E-sphingenine (1) and 1-O-β-D-glucopyranosyl-(2S,3R)-N-(2'-hydroxyhe xacosanoyl)-octadeca-11E-sphingenine (2) on the basis of spectroscopic data. Their cytotoxic effects were evaluated by using MTT method.     

Particle charging characteristics with the low-speed mixed fluid under high electric field

Air pollution caused by particles with small size has been a global concern because of threats to human health. A feasible way to remove these super fine suspended particles is using electrostatic precipitation technology. Herein, the PIV was used to measure the particle velocity distribution. By analyzing the particle motion trend in high electric field, a process of particle charging loss was observed. This phenomenon cannot be explained by current particle charging theories. Our conclusions may improve the understanding of particle charging processes.     

高效液相色谱-串联质谱法测定动物肝脏中20种全氟烷基类化合物

建立了Qu ECh ERs-高效液相色谱-串联质谱(HPLC-MS/MS)同时测定动物肝脏中20种全氟烷基类化合物(Perfluorinated alkyl substances,PFAS)残留量的分析方法。样品用0.1%HCl-乙腈振荡提取,C18、N-丙基乙二胺(PSA)和石墨化碳黑(GCB)净化,在C18色谱柱,以5 mmol/L NH4Ac甲醇溶液和5 mmol/L NH4Ac溶液为流动相进行梯度洗脱。多反应监测(MRM)负离子模式,采用基质匹配同位素内标法和外标法结合进行定量分析。20种PFAS在0.1~10μg/L浓度范围内呈线性关系,相关系数不小于0.995;检出限为0.05~0.2μg/kg,定量限为0.4~0.5μg/kg。动物肝脏中20种PFAS的3个浓度水平(0.5,2和5μg/kg)加标的平均回收率为70.3%~108.1%,相对标准偏差(RSD)在2.1%~11.9%(n=6)之间。