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Size effect of fullerene cages and encaged clusters in M3N@C2n

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Science china chemistry 2009年第5期52卷 584-589页

作者： GAN LiHua school of chemistry and chemical engineering, Southwest university, Chongqing 400715, china school of chemistry and chemical engineering Southwest University Chongqing 400715 China

Based on the calculated findings that the sizes of encaged clusters determine the structures and the stability of C80-based trimetallic nitride fullerenes (TNFs), more extensive density functional theory calculations were performed on M3N@C68, M3N@C78 and M3N@C80 (M=Sc, Y and La). The calculated results demonstrated that the structures and stability undergo a transition with the increasing of the sizes of the cages and clusters. Sc3N is planar inside the three considered cages, Y3N is slightly pyramidal inside C68-6140 and C78-5 and planar inside I h C80-7, however, La3N is pyramidal inside all the three cages. Those cages with pyramidal clusters inside deformed considerably, compared with their parent cages. In these cases, the bonding of metallic atoms toward the cages does not play an impor-tant role, and the encaged cluster tends to be located inside the cages with the largest M-M and M-C distances so that the strain energy can be released mostly. These calculations revealed the size effect of fullerene cages and encaged clusters, and can explain the position priority of M3N inside fullerene cages and the differences in yield of M3N@C2n.

关键词： trimetallic nitride fullerenes (TNFs) density functional theory (DFT) size effect stability

New Complex Nonlinear optical Crystal-Bis(4-methoxybenzaldehyde thiosemicarbazone) Zinc Chloride(ZnL_2Cl_2)

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Chinese chemical Letters 1998年第2期9卷 215-217页

作者： Yu Peng TIAN Jie Ying WU Fu Xin XIE and Shi Sheng NI(Department of chemistry, Anhui university, Hefei 230093coordination chemistry institute, State Key Laboratory of nanjing university. nanjing 210093) Anhui Univ Dept Chem Hefei 230093 Peoples R China nanjing Univ State Key Lab Inst Coordinat Chem Nanjing 210093 Peoples R China

The structure of ZnL2Cl2 (L=4-methoxybenzaldehyde thiosemicarbazone) has beenobtained by x-ray diffraction. The compound crystallized in space group Cc with Z=4, in a unit cellof dimensions, a=9.08909(10), b=22. l420(10), c=11 .7890(l0)A,β=90.050(10)°, v=2374.6(12)A3,Dc=1 .552gcm-3. H=1 .463mm-1. R=0.0338. and Rw=0.0418. The structure contains individualZnL2Cl2 distorted tetrahedral units in which L molecules are S-bonded as monodentate to the metalions; chloride ions are also coordinated. The nonlinear optical properties of the zinc complex arealso presented in this letter.

关键词： zinc complex- nonlinear optical crystal thiosemicarbazone derivative

Theoretical study of bifurcated bent blue-shifted hydrogen bonds CH_2…Y

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Science china chemistry 2008年第7期51卷 623-631页

作者： LI AnYong school of chemistry and chemical engineering, Southwest university, Chongqing 400715, china school of chemistry and chemical engineering Southwest UniversityChongqing 400715China

Ab initio quantum chemistry methods were applied to study the bifurcated bent hydrogen bonds Y… H2CZ (Z = O, S, Se) and Y…H2CZ2 (Z = F, Cl, Br) (Y = Cl-, Br-) at the MP2/6-311++G(d,p) and MP2/6-311++G(2df,2p) levels. The results show that in each complex there are two equivalent blue-shifted H-bonds Y…H—C, and that the interaction energies and blue shifts are large, the energy of each Y…H—C H-bond is 15-27 kJ/mol, and Δr(CH) = -0.1 - -0.5 pm and Δv(CH) = 30 - 80 cm-1. The natural bond orbital analysis shows that these blue-shifted H-bonds are caused by three factors: large rehybridization; small direct intermolecular hyperconjugation and larger indirect intermolecular hy- perconjugation; large decrease of intramolecular hyperconjugation. The topological analysis of elec- tron density shows that in each complex there are three intermolecular critical points: there is one bond critical point between the acceptor atom Y and each hydrogen, and there is a ring critical point inside the tetragon YHCH, so these interactions are exactly H-bonding.

关键词： bifurcated bent H-bonds blue-shifted H-bonds topological property of electron density intramolecular hyperconjugation

The combination of benzamides/NCS as nitrogen/halogen sources for aminohalogenation of β-nitrostyrenes resulting in dichlorinated haloamides

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Science china chemistry 2010年第9期53卷 1946-1952页

作者： ZHI SanJun1,2,MEI HaiBo1,ZHANG GuangQian1,SUN Hao1,HAN JianLin1,LI GuiGen4 & PAN Yi1,3 1 school of chemistry and chemical engineering,nanjing university,nanjing 210093,china 2 school of chemistry and chemical engineering,Huaiyin Normal university,Huai’an 221003,china 3 State Key Laboratory of coordination chemistry,nanjing university,nanjing 210093,china 4 Department of chemistry and Biochemistry,Texas Tech university,Texas 79409-1061,USA 1. school of chemistry and chemical engineering Nanjing University Nanjing 210093 China2. School of Chemistry and Chemical Engineering Huaiyin Normal University Huai’an 221003 China4. Department of Chemistry and Biochemistry Texas Tech University Texas 79409-1061 USA3. State Key Laboratory of Coordination Chemistry Nanjing University Nanjing 210093 China

The combination of benzamide and NCS was found to be an efficient nitrogen/halogen source for aminohalogenation of β-*** reaction was convenient to carry out by using 4-dimethylaminopyridine as the catalyst,resulting in vicinal dichlorinated haloamino nitroalkanes with opposite regiochemistry to that generated from other electron-deficient olefins observed *** reaction proceeded smoothly at room temperature with good yields and excellent regioselectivities.A mechanism involving a chloronium intermediate was proposed to explain the resulting *** current system explored a new type of nitrogen sources for aminohalogenation of functionalized olefins.

关键词： aminohalogenation benzamide β-nitrostyrenes DMAP haloamides

Preparation of Exo-tetrahydrodicyclopentadiene Using SiW/Hβ Catalyst

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china Petroleum Processing & Petrochemical Technology 2011年第3期13卷 41-46页

作者： Kang Zhuozhuo Wu Wenliang Zhou Zhiwei (College of chemistry and chemical engineering,nanjing university of Technology,nanjing 210009) nanjing Univ Technol Coll Chem & Chem Engn Nanjing 210009 Peoples R China

Exo-tetrahydrodicyclopentadiene （exo-TCD） is an important high-energy fuel. Silicotungstic acid （SiW） immobilized on H-type β zeolite （Hβ） at room temperature were used to prepare the Hβ zeolite catalysts with different SiW contents. Catalytic performances of the catalysts were investigated during the preparation of exo-TCD via isomerization of endo-tetrahydrodicyclopentadiene （endo-TCD）. The properties of catalysts were characterized by XRD, temperature pro- grammed desorption of ammonia （NHa-TPD）, FT-IR, and N2-adsorption techniques. SiW was highly dispersed on the surface of Hβ zeolite, and the 10% SiW/Hβ zeolite catalyst had the highest amount of weak acidity among all SiW/Hβ zeolite catalysts. The influence of different factors on isomerization reaction was investigated. At a reaction temperature of 240 ℃, a n（cyclohexane） / n（endo-TCD） ratio of 10, a m（catalyst）/m（endo-TCD） ratio of 0.3, an initial pressure of 1.0 MPa, and a reaction time of 1.5 h in the presence of 10% SiW/Hβ catalyst calcined at 400 ℃, the conversion of endo-TCD reached up to 92.0%, with the yield of exo-TCD equating to 51.0%.

关键词： exo-tetrahydrodicyclopentadiene endo-tetrahydrodicyclopentadiene Hβ zeolite silicotungstic acid (SiW)

Rhodamine B doped silica nanoparticle labels for protein microarray detection

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Science china chemistry 2010年第4期53卷 747-751页

作者： WANG Ying1, LI ZhongHui1, ZHONG WenYing2, LI Hui2, XU DanKe1 & CHEN HongYuan1 1Key Laboratory of Analytical chemistry for Life Science, Ministry of Education school of chemistry and chemical engineering, nanjing university, nanjing 210093, china 2Department of Analytical chemistry, china Pharmaceutical university, nanjing 210009, china 1. Key Laboratory of Analytical chemistry for Life Science Ministry of Education school of chemistry and chemical engineering Nanjing University Nanjing 210093 China2. Department of Analytical Chemistry China Pharmaceutical University Nanjing 210009 China

A core-shell Rhodamine B-doped SiO2 nanoparticle was synthesized and its fluorescent intensity was found to be 1000 times higher than that of individual Rhodamine B molecule. The doped nanoparticles were further conjugated with streptavidin and the resulting nanoparticles were used in the detection of reverse-phase protein microarrays, in which human IgG of various concentrations was first immobilized on aldehyde-modified glass slides and then biotinlyated goat anti human IgG as well as the labeled nanoparticles were sequentially conjugated. The calibration curve is linear over the range from 800 fg to 500 pg and the limit of detection is 100 fg, which is 8 times lower than that of streptavidin-labeled Cy3 fluorescent dyes. The dyedoped SiO2 nanoparticles show potentials for the protein array detection.

关键词： Rhodamine B SiO2 nanoparticles protein detection protein microarrays

Boron rings containing planar octa- and enneacoordinate cobalt, iron and nickel metal elements

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Science china chemistry 2008年第7期51卷 607-613页

作者： LUO Qiong school of chemistry and chemical engineering, Central South university, Changsha 410083, china school of chemistry and chemical engineering Central South UniversityChangsha 410083China

For a series of boron rings with planar hyper-coordinate 8th group transition metal atoms, singlet 1FeB8-2, multiplet kFeB9n (n = -1, k = 1; n = 0, k = 2), singlet 1CoB8n(n = -1, +1, +3), multiplet kCoB9n (n = +1, k = 2; n = 0, k = 1) and singlet 1NiB9+, the geometry structures have been optimized to be local minima on corresponding potential hyper-surfaces. The electron structures are discussed by orbital analysis and the aromaticity is predicted by nucleus-independent chemical shifts calculation at both the B3LYP/6-311+G* and BP86/6-311+G* levels of theory, respectively. The results suggest that all these structures with high symmetry planar geometries are stable and have aromatic properties with six π valence electrons.

关键词： planar hyper-coordinate transition metal DFT

Study on specific interaction of new ferrocene-substituted carborane conjugates with hemoglobin protein

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Science china chemistry 2012年第4期55卷 594-603页

作者： WU ChunHui1,3, YE HongDe2, JIANG Hui1, WANG XueMei1 & YAN Hong2 1State Key Lab of Bioelectronics (Chien-Shiung Wu Lab), Southeast university, nanjing 210096, china 2State Key Laboratory of coordination chemistry school of chemistry and chemical engineering, nanjing university, nanjing 210093, china 3school of Life Science and Technology, university of Electronic Science and Technology of china, Chengdu 610054, china 1. State Key Lab of Bioelectronics (Chien-Shiung Wu Lab) Southeast University Nanjing 210096 China3. School of Life Science and Technology University of Electronic Science and Technology of China Chengdu 610054 China2. State Key Laboratory of Coordination Chemistry school of chemistry and chemical engineering Nanjing University Nanjing 210093 China

The interactions between the new organometallic complexes, ferrocenesubstituted dithioocarborane conjugates （denoted as FcSB1, FcSB2 and FcSBCO） and hemoglobin （Hb） are investigated by electrochemistry, fluorescence and UVvis absorption spectroscopy. The results demonstrate that FcSB1, FcSB2 and FcSBCO can bind to the heme iron center through the replacement of the weakly bound H20/02 in the distal heme pocket of Hb by their sulfur donor atoms, inducing the allosteric change from the R state （oxygenated conformation, relax） to T state （deoxygenated conformation, tense）. The binding affinity is in the order of FcSBCO〉FeSB2〉FeSB1. Moreover, the fluorescence study illustrates that the three ferrocenecarborane conjugates differently affect the quarterly and tertiary structures as well as the polarity in the surrounding of the Trp and Tyr residues in Hb. Typically, FcSB2 mainly induces alterations of the microenvironment around the 1337Trp residue which is located on the cql32 interface of Hb. Such distinct influences are attributed to the structural features of FcSB1, FcSB2 and FcSBCO containing hydrophobic ferrocenyl and carboranyl units as well as C=O group. Screening the proteinbinding behavior can signify the potential bioactivity of such molecules and may be helpful in the future development of promising multifunctional metallodrugs.

关键词： fluorescence – UV vis absorption spectroscopy – differential pulse voltammetry – biomolecular interaction – ferrocene substituted carborane conjugates – hemoglobin

THE　CHIRAL　SELECTIVITY　IN　ACROSS－MEMBRANE　TRANSPORT　OF　1，2－DIAMINOCYCLOHEXANE　PLATINUM（II）COMPLEXES　AND　THE　CONTRIBUTION　OF　LEAVING　GROUPS

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Chinese chemical Letters 1996年第7期7卷 657-658,689+660页

作者： Juan ZOU Xiao Cai YANG Gang LIU Rong Chang LI Kui WANG(State Key Laboratory of coordination chemistry, coordination chemistry institute,nanjing university,nanjing 210093)(Inorganic chemistry DePartment, school of Pharmaceutical Sciences,Beijing Medical nanjing UNIV INST COORDINAT CHEMSTATE KEY LAB COORDINAT CHEMNANJING 210093PEOPLES R CHINA BEIJING MED UNIV SCH PHARMACEUT SCIDEPT INORGAN CHEMBEIJING 100083PEOPLES R CHINA

The uptake kinetics of platinum(II)complexes of 1,2 -diaminocyclohexane(dach)isomers(1R,2R-dach, 1R,2S-dach. 1S,2S-dach) with various leaving groups, Chloride(CI), oxalate (OX),squaric acid(SA), and demethylcantharic acid (DA) was studied in the plasma isotonic buffer. The experimentalresults show that across-membrane transport of all the platinum complexes studied follows a firstorder Kinetic process and a passive diffustion mechanism. The uptake rate constants of these platinum(II)complexes decrease in the following sequence with the k value(h-1):CI>SA>OX>DA. It isnoteworthy that the k values of the platinum(II)complexes with same leaving group reduce as: 1R,2R-dach>1R,2S-dach>1S,2S-dach. Based on these results, it is firstly suggested that the erythocytemembrane recognizes the chirality of these platinum complexes.

关键词： II COMPLEXES PLATINUM DIAMINOCYCLOHEXANE AND ACROSS