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121.
A newly developed unbiased structural optimization method, named dynamic lattice searching (DLS), is proposed as an approach for conformational analysis of atomic/molecular clusters and used in understanding the energy landscape of large clusters. The structures of clusters are described in terms of the number of basic tetrahedron (BT) units they contain. We found that the hit numbers of different structural motifs in DLS runs is proportional to the number of BTs. A parameter T(max) is defined to limit the maximal number of atoms moved in a structural transition. Results show that T(max) is a key parameter for modulating the efficiency of the DLS method and has a great influence on the hit number of different motifs in DLS runs. Finally, the effect of potential range on the conformational distribution of the (Morse)(98) cluster is also discussed with different potential-range parameters. 相似文献
122.
Zhuang Hong Cheng Tiexin Bi Yingli Zhou Guangdong Zhen Kaiji 《Reaction Kinetics and Catalysis Letters》2004,81(1):13-20
Factors (reaction temperature, reaction time, flow rate of oxygen, amount of catalyst, etc.) influencing the catalytic properties of Co3O4/SiO2catalyst in the oxidation octadecan-1-ol to octadecanoic acid were investigated. The catalysts were characterized by means of XRD, FT-IR and N2-adsorption. The experimental results indicate that under the optimal condition the selectivity to octadecanoic acid reached 97.5 % over 5 % Co3O4/SiO2 catalyst.This revised version was published online in December 2005 with corrections to the Cover Date. 相似文献
123.
Tian S.-J. Xi G.-X. Cheng Q.-T. Lou X.-D. Li J.-H. 《Journal of Thermal Analysis and Calorimetry》1998,53(3):825-833
The inclusion complex of benzaldehyde (BA) with β-cyclodextrin (β-CD) was prepared and was studied by thermal analysis and
X-ray diffractometry. The composition of the complex was identified by TG and elemental analysis as β-CD·BA·9H2O. TG and DSC studies showed that the thermal dissociation of β-CD·BA·9H2O took place in three stages: dehydration in the range 70-120°C; dissociation of β-CD·BA in the range 235-270°C; and decomposition
of β-CD above 280°C. The kinetics of dissociation of β-CD·BA in flowing dry nitrogen was studied by means of TG both at constant
temperature and at linearly increasing temperature. The results showed that the dissociation of β-CD·BA was dominated by a
one-dimensional random nucleation and subsequent growth process (A2). The activation energy E was 124. 8 kJ mol-1, and the pre-exponential factor A 5.04·1011 min-1.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
124.
125.
A beta-iron oxyhydroxide (FeOOH) was synthesized via a hydrolyzing route and investigated as a lithium intercalation host.
It delivers a capacity of about 170 mAh/g and exhibits good cycling performance when charged/discharged in the voltage range
from 1.6 V to 3.3 V. For the first time we have confirmed that FeOOH is suitable for using it as a negative electrode for
hybrid electrochemical supercapacitor assembled with an activated carbon positive electrode in 1.0 M LiPF6 ethylene carbonate/dimethyl carbonate (EC/DMC, 1:2 in volume) solution. The cell reveals a slightly sloping voltage profile
from 0 V to 2.8 V and gives an estimated specific energy of 45 Wh/kg based on the total weight of two electrode materials,
approximately two times of carbon/carbon electrochemical double layer capacitors. The hybrid supercapacitor shows a good cycling
performance, it remains approximately 96% of initial capacity after 800 cycles at a charge/discharge rate of 4 C. The capacitor
also shows a desirable rate capability, even at 10 C discharge rate, it holds 80% of capacity compared with that at 1 C discharge
rate. 相似文献
126.
Eleven chemical constituents were isolated from the ethyl acetate soluble fraction of the aerial part of Rosa laevigata Michx. These compounds include the Henze's ketol (16), diethyl malate (17), three γ-lactones (18-20), loliolide (21), p-coumaric acid (22), 6,7-dimethoxycoumarin (23) and three flavonoids (24-26). The new compounds 19 and 20 were determined to be the cis- and trans-isomers of ethyl 2-benzyl-3-hydroxy-5-oxo-3-furancarboxylate. 相似文献
127.
Synthesis,photophysical and electrochemical studies of di-2-pyridyl ketone complexes of rhodium(III)
Huang Wen Liang Lee Jen Rong Shi Sheu Yuan Tsai Cheng Yuan 《Transition Metal Chemistry》2003,28(4):381-387
Complexes of rhodium(III) with di-2-pyridyl ketone (dpk), Rh(dpk)(MeCN)Cl3
(1) and cis-[Rh(dpk)2Cl2]+
(2), have been successfully prepared and characterized. At low temperature (77 K), complex (2) in EtOH/MeOH (4:1, v/v) shows a broad, symmetric and structureless red emission with a microsecond lifetime and, hence, is assigned as the dd* phosphorescence. Electrochemical data, including cyclic voltammetry, normal pulse voltammetry, triple pulse voltammetry and controlled potential electrolysis, have been obtained for the two dpk complexes of rhodium(III) in MeCN. On the basis of analysis of the electrochemical (1,2) and luminescence data (2), electron transfer mechanisms are proposed. For complex (1), two reduction processes occur at the metal-localized orbitals with elimination of chlorides during the first reduction step. This is followed by a one-electron reduction at the metal. For complex (2), three electrons are transferred to the metal in two successive reduction steps accompanied by elimination of two chlorides. After these two reduction steps another one-electron reduction occurs at the dpk ligand. 相似文献
128.
Ren Yanliang Cheng Lin Wan Jian Li Yongjian Liu Junjun Yang Guangfu Zhang Lihua Yang Song 《中国科学B辑(英文版)》2006,49(1):88-96
The electronic singlet vertical excited states of photosynthetic reaction center (PSRC) in Rhodopseudomonas (Rps.) viridis were investigated by ZINDO and INDO/S methods. The effects of the interactions of pigment-pigment and pigment-protein on
the electronic excitations were examined. The calculation results showed that the interactions of pigment-pigment and pigment-protein
play an important role in reasonably assigning the experimental absorption and circular dichroism (CD) spectra of PSRC in
Rps. virids. By comparing the theoretically computed excited states with the experimental absorption and CD spectra, satisfactory assignments
of the experimental spectroscopic peaks were achieved. 相似文献
129.
An efficient cobalt-catalyzed carbocylization for the synthesis of indenols and indenes and a new method for reductive decyanation are described. 2-Iodophenyl ketones and aldehydes 1a-g undergo carbocyclization with various disubstituted alkynes 2a-k in the presence of Co(dppe)I(2) and zinc powder in acetonitrile at 80 degrees C for 3 h to afford the corresponding indenol derivatives 3a-s and4a-m in good to excellent yields. For some unsymmetrical alkynes, the carbocyclization was remarkably regioselective, affording a single regioisomer. The cobalt-catalyzed carbocyclization reaction was successfully extended to the synthesis of indene derivatives. Thus, the reaction of 2-iodophenyl ketones and aldehydes (1) with acrylates H(2)C=CHCO(2)R (7a-d) and acrylonitrile H(2)C=CHCN (7e) proceeds smoothly in the presence of Co(dppe)Cl(2)/dppe and zinc powder in acetonitrile at 80 degrees C for 24 h to afford the corresponding indenes 8a-k and 9a-c in moderate to good yields. Interestingly, when 7e was employed for the carbocylization, reductive decyanation also occurred to give an indene derivative without the cyano functionality. A possible mechanism for this cobalt-catalyzed carbocyclization reaction is also proposed. 相似文献
130.
在不同投料比(SiO2/Al2O3=13.8,19及21)条件下,合成了三种Ω型分子筛原粉.对投料比为13.8的原粉样品进行了四种不同方式的脱铝处理,即水热、SiCl4、EDTA和(NH4)2SiF6处理,而形成了系列脱铝Ω型分子筛样品.对原粉及其脱铝样品进行了29Si和27AlMASNMR测试,确定出样品骨架硅铝比和铝在两种晶体学不等价T位上的占据比率,以探索四种脱铝方法的效果.实验结果与分析表明:在所有样品中,铝原子的占据具有择优B位的倾向;且铝在TA与TB位上的占据比率与合成条件有关;四种处理方式对Ω型分子筛的脱铝效果不尽相同. 相似文献