bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis of N‐squaramidoacids and their application in asymmetric borane reduction of prochiral ketones
Authors: Zhang Ji , Li Lei‐Lei , Zou Hai‐Hua , Chen Jun‐Jun , Yu Kai‐Bei , Xie Ru‐Gang 
Published: September 2010

AbstractA series of novel N‐squaramidoacid ligands were prepared conveniently. Without converting to corresponding amino alcohols, these ligands could be used in asymmetric borane reduction of prochiral aromatic ketones to give secondary alcohols in good to excellent enantiomeric excesses. The results showed that N‐squaramidoacids are more efficient ligands than N‐sulfonyl amino acids. N‐Squaryl proline was proved to be an excellent ligand in this catalytic asymmetric process.
Novel efficient light‐emitting polyfluorene derivatives modified by electron‐deficient moieties with nonlinear structure
Authors: Peng Qiang , Huang Yan , Lu Zhi‐Yun , Qin Sheng‐Ying , Xie Ming‐Gui , Gao Wei‐Xian , Peng Jun‐Biao , Cao Yong 
Published: September 2010

AbstractTwo novel fluorene‐based copolymers (PFSD and PFMD) containing squaric acid or maleimide unit in the main chain were synthesized in good yields by Suzuki coupling reaction. The resulting polymers possess excellent thermal stability, high electron affinity and high photoluminescence (PL) quantum yields. They can fluoresce in yellow‐light range due to either the charge transfer between a fluorene segment and an electron‐deficient containing squaric acid/maleimide segment of the polymers or the Forster energy transfer between different polymer chains. The results from PL measurements of the isothermally heated polymer thin films show that the commonly observed aggregate excimer formation in polyfluorenes is very effectively suppressed in these two polymers due to the nonlinear structures of maleimide and squaric acid moieties. Double‐layer polymer light‐emitting diodes (PLED) were fabricated using the resulting polymers as the emitting layers and Ba or Mg : Ag (V : V= 10 : 1) as cathodes. All the devices show bright yellow emission (562‐579 nm) with different maximum external quantum efficiencies (0.006%‐1.13%). Compared with the other devices, indium‐tin oxide (ITO)/polyethylenedioxythiophene (PEDOT) : polystyrene sulfonic acid (PSS)PFMD/Mg : Ag has the higher maximum external quantum efficiency of 1.13% at 564 cd/m2 with a bias of 8.4 V.
Peripheries of molecular projection in three‐dimensional space and studies of quantitative structure‐activity relationships
Authors: Zhang Qing‐You , Luo Cao‐Cao , Qi Yu‐Hua , Dong Lin , Wang Jun , Xu Lu 
Published: September 2010

AbstractA new index, i.e., the periphery representation of the projection of a molecule from 3D space to a 2D plane is described. The results, correlation with toxicity of substituted nitrobenzenes, obtained by using periphery descriptors are much better than that obtained by using the areas (i.e., shadows) of projections of the compounds. Even better results were achieved by using the combination of periphery descriptors and the projections areas as well as the indicated variable K reflecting the action of group NO2 position on the benzene ring.
Quantum chemical study on the reaction mechanism of OBrO radical with OH radical
Authors: Zhao Min , Zhao Yan‐Ling , Liu Peng‐Jun , Chang Ying‐Fei , Pan Xiu‐Mei , Su Zhong‐Min , Wang Rong‐Shun 
Published: September 2010

AbstractThe reaction mechanism of OBrO with OH has been studied using the B3LYP/6‐311+G(d,p) and the high‐level electron‐correlation CCSD(T)/6‐311+G(d,p) at single‐point. The results show that the title reaction could probably proceed by four possible schemes, generating HOBr+O2, HBr+O3, BrO+HO2 and HOBrO2 products, respectively. The main channel is the one to yield HOBr + O2. The whole reaction involves the formation of three‐membered, four‐membered and five‐membered rings, followed by the complicated processes of association, H‐shift, Br‐shift and dissociation. All routes are exothermic.
Molecular design of crown ethers. 22. Synthesis of benzocrown ether derivatives and their solvent extraction with univalent/bivalent metal picrates
Authors: Yang Ying‐Wei , Li Chun‐Ju , Zhang Heng‐Yi , Liu Yu 
Published: September 2010

AbstractThree novel benzocrown ether derivatives have been synthesized and their cation binding behavior with uni‐and bi‐valent metal ions was evaluated by the solvent extraction of aqueous metal picrates. The obtained results indicate that the size‐fit of crown ether and metal cation, and electron effect of the side arm attached to benzocrown ethers affect their cation binding ability and selectivity.
Study on osmotic pressure and liquid‐liquid equilibria for micelle, colloid and microemulsion systems by Yukawa potential
Authors: Fu Dong , Lu Jiu‐Fang , Wu Wei , Li Yi‐Gui 
Published: September 2010

AbstractAn equation of state (EOS) was established to study the osmotic pressure and liquid‐liquid equilibria for micelle, colloid and microemulsion systems. The Carnahan‐Starling equation was used for the hard sphere repulsion. The Yukawa potential was used to describe both the attractive dispersion and the double‐layer repulsion. By using the established EOS, the osmotic pressures for charged colloid, uncharged micelle, uncharged and weakly charged microemulsion, the phase equilibria for uncharged micelle and charged colloid systems were studied.
Synthesis, crystal structure and magnetic properties of a new 30 cobalt vanadate
Authors: Wang Lei , Zhang Hong , Zhang Jing‐Ping , Niu Ben , Cui Shu‐Xin 
Published: September 2010

AbstractA new cobalt vanadate compound 1 [Co11(H2O)2 V V2 O6] has been hydrothermally synthesized and characterized by the elemental analyses and the single crystal X‐ray diffraction analysis. Compound 1 crystallizes in the orthorhombic system, space group Pmna, with a=0.55646, b= 1.06900, c= 1.18452 nm, and Z=4. The magnetic susceptibility of the cobalt vanadate has been measured and indicates possible antiferromagnetic coupling between adjacent cobalt (II) (0.5432‐0.5697 nm) through bond or space.
Kinetics and mechanism of the exothermic first‐stage decomposition reaction of dinitroglycoluril
Authors: Zhao Feng‐Qi , Rong‐Zu Hu , Chen Pei , Luo Yang , Gao Sheng‐Li , Song Ji‐Rong , Shi Qi‐Zhen 
Published: September 2010

AbstractUnder linear temperature increase condition, the thermal behavior, mechanism and kinetic parameters of the exothermic decomposition reaction of the title compound have been studied by means of DSC and IR. The initial stage of the mechanism was proposed. The empirical kinetic model function in differential form, apparent activation energy and pre‐exponential constant of the exothermic decomposition reaction are a 0.526, 207.0 kJ·mol−1 and 1018.49s‐1, respectively. The critical temperature of thermal explosion of the compound is 252.87 °C. The values of ΔS≠, ΔH≠ and ΔG≠ of the reaction are 128.4 J·mol‐1.K−1, 218.9 kJ·mol−1 and 152.7 kJ·mol−1, respectively.
Thermal Behavior of N,N'‐Bis[N‐(2,2,2‐trinitroethyl)‐N‐nitro]ethylenediamine
Authors: Chen San‐Ping , Hu Rong‐Zu , Song Ji‐Rong , Yang De‐Suo , Gao Sheng‐Li , Shi Qi‐Zhen 
Published: September 2010

AbstractThe thermal behavior and kinetic parameters of the exothermic decomposition reaction of N‐N‐bis[N‐(2,2,2‐tri‐nitroethyl)‐N‐nitro]ethylenediamine in a temperature‐programmed mode have been investigated by means of differential scanning calorimetry (DSC). The results show that kinetic model function in differential form, apparent activation energy Ea and pre‐exponential factor A of this reaction are 3(1 ‐α)2/3, 203.67 kJ·mol−1 and 1020.61s−1, respectively. The critical temperature of thermal explosion of the compound is 182.2 °C. The values of ΔS≠ ΔH≠ and ΔG≠ of this reaction are 143.3 J·mol−1·K−1, 199.5 kJ·mol−1 and 135.5 kJ·mol−1, respectively.
Synthesis and crystal structure of a decanuclear silver(I)‐thiolate compound Ag10S[S2P(OEt)2]8
Authors: Zhu Yong‐Bao , Lu Shao‐Fang , Huang Xiao‐Ying , Huang Zi‐Xiang , Wu Qiang‐Jin 
Published: September 2010

AbstractA new decanuclear silver(I) compound Ag10(μ8‐S)(dtp)8 [dtp=S2P(OEt)2] was isolated from a reaction mixture containing W2S4(dtp)2 and AgN03, and its solid‐state molecular structure was determinated by X‐ray crystallography. The crystallographic study revealed that the compound contains a distorted mono‐capped quasi‐prism [Agio] with an octat‐bridging S atom at the center of the prism. The compound (C32H80Ag10O16P8S17, Mr=2592.46) crystallizes in the monoclinic P21/n space group, with a = 1.5111(5) nm, b=2.3656(8) nm, c=2.284(1) nm, β= 96.88(3)°, V=8.107(5) nm3, Z=4 and D,=2.12 g · cm−3. The solution using direct method and full‐matrix least‐squares refinement led to R=0.066, Rw=0.078 for 3928 reflections with I3σ(I).
Novel quasi‐solid‐state dye‐sensitized solar cell based on monolayer capped TiO2 nanoparticles framework materials
Authors: Xia Jiang‐Bin , Li Fu‐You , Huang Chun‐Hui 
Published: September 2010

AbstractDodecylbenzenesulfonate (DBS)‐capped TiO2 nanoparticles have been synthesized and employed in dye‐sensitized solar cells to form a quasi‐solid state electrolyte. Owing to the long alkyl‐chain capping around the TiO2 nanoparticles interacting with the liquid solvent, the dye sensitized solar cell based on such DBS‐capped TiO2 nanoparticle framework material gel electrolyte shows higher stability compared with the non‐capped one in the long‐term application and gives a comparable overall efficiency of 6.3% at AM 1.5 illumination.
Bismuth(III) Complexes withN,N‐Di(2‐hydroxylethyl)aminodithiocarboxylate: Synthesis and Crystal Structure of {Bi[S2CN(C2H4OH)2]2[1, 10‐Phen]2(NO3)}·3H2O and (Bi[S2CN(C2H4OH)2]3}2
Authors: Yin Han‐Dong , Xing Qiu‐Ju , Wang Chuan‐Hua 
Published: September 2010

AbstractTwo novel one‐ and two‐dimensional network structure bismuth(III) complexes withN, N‐di(2‐hydroxylethyl)‐aminodithiocarboxylate, {Bi[S2CN(C2H4OH)2]2[1, 10‐Phen]2(NO3)}·3H2O (1) and (Bi[S2CN(C2H4OH)2]3)2(2) were synthesized. Their crystal and molecular structures were determined by X‐ray single crystal diffraction analysis. The crystal 1 belongs to monoclinic system with space groupC2/c, a=1.6431(7) nm, b=2.4323(10) nm, c= 1.2646(5) nm, β=126. 237(5), Z=4, V=4.076(3) nm3, Dc=1.757 Mg/m3,μ=4.598 mm−1,F(000)=2156,R=0.0211,wR=0.0369. The structure shows a distorted square antiprism configuration with eight‐coordination for the central Bi atom. The one‐dimensional chain structure was formed by H‐bonding interaction between hydroxyl group ofN, N‐di(2‐hydroxylethyl)aminodithiocarboxylate ligands and crystal water. The crystal 2 belongs to monoclinic system with space group p2(1)/c, a=1.1149(4) nm, b=2.1274(8) nrn, c=2.2107(8) nm,β=98.325(8)°, 2=4, V=5. 188(3) nm3,Dc=1.920 Mg/m3, μ=7.315 mm−1, F(000)=2944, R=0.0565,wR=0.0772. The structure shows a distorted square antiprism configuration with eight‐coordination for the central Bi atoms. The two‐dimensional network structure was formed by H‐bonding interaction between adjacent molecules.
Universal electrochemical/chemical simulator based on an exponentially expanding grid network approach
Authors: Deng Zhao‐Xiang , Lin Xiang‐Qin , Tong Zhong‐Hua 
Published: September 2010

AbstractA universal simulator capable of simulating virtually any user‐defined electrochemical/chemical problems in one‐dimensional diffusion geometry was developed based on an exponentially expanding grid modification of the existing network approach. Some generalized reaction‐diffusion governing equations of an arbitrary electrochemical/chemical process were derived, and program controlled automatic generation of the corresponding PSPICE net‐list file was realized. On the basis of the above techniques, a universal simulator package was realized, which is capable of dealing with arbitrarily complex electrochemical/chemical problems with one‐dimensional diffusion geometry such as planar diffusion, spherical diffusion, cylindrical diffusion and rotational disk diffusion‐convection processes. The building of such a simulator is easy and thus it would be very convenient to have it updated for simulations of newly raised electrochemical problems.
Diastereoselective synthesis of chiral pyrrolidine and piperidine ring systems
Authors: Shao Zhi‐Hui , Peng Fang‐Zhi , Zhu Bao‐Kun , Tu Yong‐Qiang , Zhang Hong‐Bin 
Published: September 2010

AbstractA diastereoselective method for the synthesis of chiral pyrrolidine and piperidine ring containing compounds was described. The protocol of bromination followed by aminocyclization furnishes an easily handled while highly efficient procedure for the intramolecular amidation of an isolated double bond. High diastereomeric excess was observed in this synthetic procedure.
Chiral and achiral bis(2‐oxazolinylphenolato)nickel(II) complexes—synthesis, crystal structure, and catalytic properties
Authors: Zhao Wei , Qian Yan‐Long , Huang Ji‐Ling 
Published: September 2010

AbstractA series of chiral and achiral bis(2‐oxazolinylphenolato)nickel@) complexes 2 were synthesized by reactions of various 2‐(4, 5dihydro‐2‐oxazolyl)phenol derivatives with nickel chloride hexahydrate. The molecular structure of complex 2a was determined by X‐ray single crystal diffraction. The crystal of complex 2a was monoclinic, space group P21 with cell dimension of a= 1.1121(4) nm, b=0.9472(3) nm, c=1.4113(5) nm, α=γ=90°,β=91. 450(6)°, V=1.4861(8) nm3, Z=2, and μ=0.693 mm−1. In the solid state, the nickel(II) ion was in a square‐planar coordination geometry. The catalytic activities of complexes 2 in Baeyer‐Villiger reaction with molecular oxygen were investigated.
Preparation and characterization of a new dinuclear ruthenium complex with BDPX ligand and its catalytic hydrogenation reactions for cinnamaldehyde
Authors: Tang Yuan‐You , Li Rui‐Xiang , Li Xian‐Jun , Wong Ning‐Bew , Tin Kim‐Chung , Zhang Zhe‐Ying , Mak Thomas C. W. 
Published: September 2010

AbstractA new anionic dinuclear ruthenium complex bearing 1, 2‐his(diphenylphosphinomethyl)benzene (BDPX) [NH2Et2][{RuCl (BDPX)}2(μ‐Cl)3] (1) was synthesized and its structure was determined by an X‐ray crystallo‐graphic analysis. This result indicated that complex 1 consisted of an anion dinuclear BDPX‐Ru and a cationic di‐ethylammonium. The crystal belonged to monoclinic system, C2/c space group with a=3.3552(7) nm, b= 1.8448(4) nm, c=2.4265(5) nm, β= 101.89(3)° and Z=8. The catalytic hydrogenation activities and selectivities of complex 1 for cinnamaldehyde were investigated.
First magnesium‐mediated carbonyl benzylation in water
Authors: Deng Wei , Tan Xiang‐Hui , Liu Lei , Guo Qing‐Xiang 
Published: September 2010

AbstractCatalyzed by AgNO3, Mg was found for the first time to be able to mediate the coupling reaction between aromatic aldehydes and benzyl bromide or chloride in water. The yields were slightly higher than the recent results for Mg‐mediated allegation despite the fact that aqueous benzylation is intrinsically much harder than allegation. It was also found that the coupling reaction was chemoselective for aromatic aldehydes over aliphatic aldehydes, and chemoselective for aromatic aldehydes over aromatic ketones.
Isolation and structure of I‐deoxybaccatin VI from the root of taxus chinensis, rehd. var. mairei
Authors: Lin Hai‐Xia , Li Ming , Chen Jian‐Min , Chen Min‐Qin 
Published: September 2010

AbstractDeoxybaccatin VI (4α,7β,9α,10β,13α‐penta‐acetoxy‐2a‐benzoyloxy‐5β,20‐epoxytax‐11‐ene) was isolated from the roots of Taxus chinensis, Rehd. var mairei. The structural assignments of the compound were based on their spectral data, including 2D NMR experiments and chemical correlation. The X‐ray crystallographic analysis of 1‐deoxybaccatin VI provided unambiguous characterization for the structures. In the structure, the six‐membered A ring exhibits boat conformation, the eight‐membered B ring adopts boat‐chair conformation, and the six‐membered C ring exhibits a sofa conformation.
Asymmetric inducing synthesis of optically active tetrahedral cluster containing SMCOW core
Authors: Zhao Quan‐Yi , Zhang Yu‐Hua , Hu Bin , Zhang Wei‐Qiang , Zhu Bao‐Hua , Yin Yuan‐Qi , Xia Chun‐Gu 
Published: September 2010

AbstractThe chiral clusters (μ3‐S)MCoW(CO)8[n5‐C5H4C(O)OCH3] =Ru (2), Fe (3)] were synthesized by asymmetric induction of N‐benzylcinchonium chloride as phase‐transfer catalyst (PTC). The most suitable amount of PTC is 70 mol%. Cluster 3 was determined by single crystal X‐ray diffraction analysis. The best ee of the chiral cluster is over 20%.
An improved method for the synthesis of optically active tomoxetines and fluoxetines
Authors: Xu Cheng‐Fu , Yuan Cheng‐Ye 
Published: September 2010

AbstractA chemoenzymatic approach was applied to the preparation of chiral 3‐hydroxy‐3‐arylpropionates and 3‐hydroxy‐4,4,4‐trifluorobutanoate that are potential precursors for certain chiral pharmaceuticals including chiral tomoxetines and fluoxetines.
Synthesis of covalently‐linked linear donor‐acceptor copolymers containing porphyrins and oligothiophenes
Authors: Duanmu Chuan‐Song , Chen Zhang‐Ping , Yu Xue‐Song , Zhou Xiang 
Published: September 2010

AbstractA series of monomers of 5,15‐dithienyl porphyrin, 5,15‐di‐bithienyl porphyrin and their metal complexes were synthesized in high yields. 5,15‐Di‐bithienyl porphyrin and its metal complexes were polymerized by chemical oxidation using FeCl3 as oxidant (>go%) for making organic conductor and the linear porphyrin‐thiophene copolymers were obtained. The structures of the copolymers were identified by elemental analysis and IR spectra. The conductivity of poly 5,15‐di‐bithienyl porphyrin was measured to reach over 10−6 S/cm. 5,15‐Dithienyl porphyrins and its metal complexes could not be polymerized under the similar conditions, but could be polymerized by electrochemical oxidation on the gold‐plate electrode.
Thermochemistry of the ternary complex Nd(Etndtc)3(phen)
Authors: Fan Xue‐Zhong , Chen San‐Ping , Gao Sheng‐Li , Jiao Bao‐Juan , Hu Rong‐Zu , Shi Qi‐Zhen 
Published: September 2010

AbstractThe ternary solid complex has been synthesized with sodium diethyldithiocarbamate (NaEt2dtc·3H2O), 1,10‐phenanthroline (o‐phen·H2O) and hydrated neodymium chloride in absolute ethanol. The title complex was identified as the general formula of Nd(Et2dtc)3(phen) by chemical and elemental analyses. IR spectrum of the complex showed that the Nd3+ coordinated with six sulfur atoms of three NaEt2dtc and two nitrogen atoms of o‐phen. It was assumed that the coordination number of Nd3+ is eight. The enthalpy change of liquid‐phase reaction of formation, ΔrH (1), was determined as (‐12.274±0.050) kJ·mol−1 at 298.15 K by a microcalorimeter, the enthalpy change of the solid‐phase reaction of formation, ΔrH (s), was calculated as (149.069±0.314) kJ·mol−1 on the basis of a thermochemical cycle. The thermodynamics of reaction of formation was studied by changing the temperature of liquid‐phase reaction. The constant‐volume combustion energy of the complex, ΔcU, was determined as (‐18674.22±8.33) kI·mol−1 by a precise rotating‐bomb calorimeter at 298.15 K. Its standard enthalpy of combustion, ΔcH, and standard enthalpy of formation, ΔfH, were calculated as (‐18693.43 ± 8.33) kJ·mol−1 and (‐47.03 ± 9.17) kJ·mol−1, respectively.
Influences of hard donor on cation selectivities closing to soft selenium donor in tweezer‐like calix[4]arene receptors
Authors: Liu Chang‐Yinga , Qin Da‐Bin , Leng Xue‐Bing , Chen Lang‐Xing , Zeng Xian‐Shun , Xu Feng‐Bo , Li Qing‐Shan , He Xi‐Wen , Zhang Wen‐Qin , Zhang Zheng‐Zhi 
Published: September 2010

AbstractThree novel 25,27‐dihydroxy‐26,28‐bis(3‐benzylselenopropoxy)‐5,11,17,23‐tetra‐tert‐butylcdix[4]‐arene (2), 25,27‐dihydroxy‐26,28‐bis[3‐(2‐hydroxyethylseleno)propoxy]‐5,11,17,23‐tetra‐tert‐butyl‐calix[4]arene (3) and 25,27‐dihydroxy‐26,28‐bis(3‐propylselenopropoxy)‐5,11,17,23‐tetra‐tert‐butyI‐calix[4]arene (4) were synthesized for the comparison of their ion‐selectivity in ion‐selective electrodes (ISE). X‐ray structure of the CH/π complex of 4·CH2Cl2 was elucidated. ISEs based on 2‐4 as neutral ionophores were prepared, and their selectivity coefficients for Ag+ (log K) were investigated against some main group metal ions and transition metal ones using the fixed interference method (FZM). These ISEs showed excellent Ag' selectivity over most of the interfering cations examined. It is evident that the stronger Hg2+ interference may not be produced while hard donors (hydroxy) are close to the soft selenium donors.
Theoretical studies on adsorption and diffusion of hydrogen atom on Pd(311) and Ni(311) stepped surface
Authors: Wang Ze‐Xin , Zhang Xiao‐Ming , Yu Shuai‐Qin 
Published: September 2010

AbstractThe adsorption and diffusion of hydrogen atom on open rough Pd(311) and Ni(311) stepped surface were investigated in detail using 5‐parameter Morse Potential (5‐MP for short) method. The results on theoretical studies indicate that only threefold adsorption states exist at low coverage, and fourfold states are annihilated on the top layer which become the diffusion channels between threefold adsorption states due to strong competition and repulsion between hydrogen adatoms.
Enthalpic interaction for a‐amino acid with alkali metal halides in water
Authors: Lu Yan 
Published: September 2010

AbstractThe studies of the enthalpic interaction parameters, hxy, hxyy and hxyy of alkali metal halides with glycine, α‐alanine and a‐aminobutyric acid were published. Synthetic considering of the results of the studies, some interesting behaviors of the interaction between alkali metal halides and the a‐amino acids have been found. The values of hxy will increase with the increase of the number of carbon atoms in alkyl side chain of amino acid molecules and decrease with the increase of the radius of the ions. The increasing of the salt's effect on the hydrophobic hydration structure as the radii of anion is more obvious than as that of cation. The value of hxxy will regularly decrease with the increase of the number of carbon atoms in the alkyl chain of amino acids and linear increase with the increase of the radius. But the relation of hxxy with the radius of cations is not evident. The value of hxyy will increase with the increase of the radii of the ions. As the increase of the number of carbon atom of amino acids, hxyy is decreas for the ions which have lager size and there is a maximum value at α‐aniline for the ions which have small she. The behaviors of the interaction mentioned above were further discussed in view of electrostatic and structural interactions.
Theoretical study on the antioxidant activity of curcumin
Authors: Sun You‐Min , Wang Ruo‐Xi , Yuan Shi‐Ling , Lin Xian‐Jie , Liu Cheng‐Bu 
Published: September 2010

AbstractThe computational results for curcumin at the B3LYP/6‐31G(d,p) level show that the enol form of curcumin is more stable than the diketo form because of an intramolecular hydrogen bond, which extends the conjugation effect in the enol chain, formed in the enol structure. Cis‐diketone form can not be obtained, presumably due to the strong repulsion between the carbonyl dipoles aligned h parallel. According to the phenolic OH bond dissociation enthalpy, curcumin in its most stable form can be suggested to be a relatively good antioxidant. In order to avoid overcoming H‐bond interaction and to improve the antioxidant activity of curcumin, a catechol moiety was incorporated into curcumin for designing a novel antioxidant. It is found that the designed molecule is much more efficient to scavenge radical than curcumin, comparable to vitamin E. Moreover, the ionization potential of the designed molecule is similar to that of curcumin, indicating that the designed molecule can not display the prooxidant effect.