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Theoretical study of N(C)―H…H―B multi-dihydrogen bonds

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Chinese Science Bulletin 2009年第7期54卷 1182-1189页

作者： KUN Yuan liu yanzhi Lǔ LingLing College of Life Science and Chemistry Tianshui Normal University Tianshui 741001 China

The optimized geometries, frequencies and interaction energy corrected with basis set superposition error (BSSE) of the multi-dihydrogen bond complexes C4H4NH…BH4.-and CH≡CH…BH4.-have been calculated at both the B3LYP/6-311++G** and the MP2/6-311++G** levels. The calculations were per-formed to study the nature of the N―H…H3―B and C―H…H2―B red shift multi dihydrogen bond in complex C4H4NH…BH-4 and CH≡CH…BH-.4 The BSSE-corrected multi-dihydrogen bond interaction en-ergy of complex I (C4H4NH…BH4-.) and complexⅡ(CH≡CH…BH-.4) is -76.62 and -33.79 kJ/mol (MP2/6- 311++G**), respectively. From the natural bond orbital(NBO)analysis, we detailedly discussed the orbital interactions, electron density transfers, rehybridizations and the essential of the correlative bond length changes in the two complexes. In addition, solvent effect on the geometric structures, vibration frequencies and interaction energy of the monomer and complexes was studied in detail. It is relevant to the relatively dielectric constants (ε).

关键词：债券二氢相互作用能轨道相互作用相对介电常数 BSSE 振动频率 B3LYP

Preparation and characterization of Li_2Mo_(0.9)La_(0.2)O_4 anode material

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Rare Metals 2006年第3期25卷 221-224页

作者： MO Zunli CHEN Hong SUN Yaling liu yanzhi LI Hejun liu Yongzhong College of Chemistry and Chemical Engineering Northwest Normal University Lanzhou 730070 China College of Material Science and Engineering Northwestern Polytechnical University Xi＇an 710072 China

La-doped Li2Mo0.9La0.2O4 was synthesized as an active anode material via the sol-gel process. The structural and morphological characteristics of the target product and the precursor were analyzed by XRD, SEM, and TG-DTA. Crystal started to format at 300℃ and the optimum crystal structure was obtained at 700℃. By detecting battery performance, the charged and discharged platform was over 3.6 V; the anode exhibited a discharge capacity decay of 2% from its initial capacity （165 mA·h/g） after 20 cycles. Therefore, it was a perfect anode material.

关键词： reversible batteries anode material sol-gel process Li2Mo0.9La0.2O4

Germination of embryo in soybean anther culture

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Chinese Science Bulletin 1998年第23期43卷 1991-1995页

作者： Guilan Zhao yanzhi liu Aiping Yin Junbo Li Jilin Acad Agr Sci Prov Key Open Lab Biotechnol Gongzhuling 136100 Peoples R China

A large number of experiments about induction of callus, embryo and germination of regeneration plants were done in soybean anther culture. Screening for genotypes, low_temperature pretreatment for floral buds, constituent of hormone in medium and effects of different temperatures on induction rate of callus and embryo were studied. It was found that the TDZ played an important role in embryo induction and germination. 28 genotypes had reaction competent to the anther culture in all 110 genotypes. Induction rate of callus was 26%-68.1%. Plant differentiation rate was 0.5%-2.0%.

关键词： Glycine max\% L. anther culture embryo germination.

Synthesis of PMA/Eu_2O_3 porous-layered nanocomposite by in situ polymerization and its morphology

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Rare Metals 2006年第1期25卷 63-67页

作者： MO Zunli liu yanzhi WANG Kunjie LI Hejun CHEN Hong SUN Yinxia Chemistry Department Northwest Normal University Lanzhou 730070 China College of Material Science and Engineering Northwestern Polytechnical University Xi＇an 710072 China

The PMA/Eu2O3 porous and layered nanocomposite was prepared by in situ polymerization and characterized by means of X-ray diffraction （XRD）, transmission electron microscopy （TEM）, scanning electron microscope （SEM）, and inflared ray （IR）. Microscopic investigation of the nanocomposite was carded out by atomic force microscopy （AFM）. The results showed that the shape of the composite was layered and porous. Eu2O3 was grafted when methyl acrylate （MA） polymerized; thus Eu2O3 particles appeared on both sides of the chains of polymeric methyl acrylate （PMA）.

关键词： nanocomposite porous-layered nanocomposite in situ polymerization synthesis rare earth

Weak interaction between CH_3SO and HOCl: Hydrogen bond, chlorine bond and oxygen bond

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Chinese Science Bulletin 2009年第17期54卷 3014-3022页

作者： LI ZhiFeng LI HongYu liu yanzhi SHI XiaoNing TANG HuiAn College of Life Science and Chemistry Tianshui Normal University Tianshui 741001 China

B3lyp/6-311++g** and mp2/6-311++g** calculations were used to analyze the interaction between CH3SO and HOCl. Nine (complex A: S1A-S9A) and five (complex B: S4B-S7B and S10B) minima were localized on the potential energy surface of CH3SO…HOCl complexes at b3lyp/6-311++g** and mp2/ 6-311++g** computational levels, respectively. The AIM and NBO theories were also applied to explain the nature of the complexes. Bonding energy of complexes A and B corrected with BSSE falls in the ranges of -0.4―-41.4 kJ·mol-1 and -6.9―-35.8 kJ·mol-1 at mp2/6-311++g** level, respectively. The re- sults show that a novel oxygen bond complex (S6) exists in the system, besides hydrogen bond and chlorine bond. Especially, S6B-F, S6B-Br and S7B are blue shifted complexes compared with red shifted S6A, because the electron transfer occurs between LP1(S8) and σ*(O5-Cl7), resulting in the increase of O5-Cl7 and the decrease of vibrational frequency. The complex of S10B has characteristics of both red shift and blue shift.

关键词：弱相互作用次氯酸氢键氧误差校正电子转移振动频率复合物

Study on Surface and Bulk Properties of Ce-5 % Lanthanum Alloy

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Journal of Rare Earths 2004年第Z1期22卷 22-25页

作者： Luo Lizhu Wang Xiaolin Fu Xiaoguo Zhang yanzhi Zhao Zhengping liu Chunrong China Academy of Engineering Physics Mianyang 621900 China China Academy of Engineering Physics Mianyang 621900 China China Academy of Engineering Physics Mianyang 621900 China China Academy of Engineering Physics Mianyang 621900 China China Academy of Engineering Physics Mianyang 621900 China China Academy of Engineering Physics Mianyang 621900 China

The surface and bulk properties of Ce-5% La were studied with X-ray photoelectron spectroscopy (XPS)and X-ray diffraction (XRD), *** XRD analysis shows that cerium in bulk is in γ-phase, and its lattice parameter is 0.516 *** we also find Ce2O3 in the bulk from the XRD figure but no existence of metal lanthanum because of its small *** XPS analysis shows that there are always oxides existing in the *** O1s peak always exists at the binding energy of 530.3 eV, which may be attributed to Ce2O3 and La2O3, but no evidence was found for the existence of *** is concluded that there is a thick layer of Ce2O3 on the sample *** the Ce3d peak show multi-split in the figure, in which there are two peaks in each region, 3d5/2 and 3d3/2, and the binding energy of these peaks are 882.86, 887.70 eV for 3d5/2, and 901.44, 905.93 eV for 3d3/*** special phenomena can be attributed to the changes of 4f electronic configuration, and the cerium in the sample exhibits properties similar to *** the influence of the addition of lanthanum to cerium is not visible, and further investigations are expected.

关键词： Ce-5% lanthanum alloy XRD XPS rare earths

A Plant Lectin Receptor-like Kinase Phosphorylates the Bacterial Effector AvrPtoB to Dampen Its Virulence in Arabidopsis

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Molecular Plant 2020年第10期13卷 1499-1512页

作者： Ning Xu Xuming Luo Wei Wu Yingying Xing Yingbo Liang yanzhi liu Huasong Zou Hai-Lei Wei Jun liu State Key Laboratory of Plant Genomics Institute of MicrobiologyChinese Academy of SciencesBeijing 100101China CAS Center for Excellence in Biotic Interactions University of Chinese Academy of SciencesBeijing 100049China College of Plant Protection Fujian Agriculture and Forestry UniversityFuzhou 350002China Key Laboratory of Microbial Resources Collection and Preservation Ministry of Agriculture and Rural AffairsInstitute of Agricultural Resources and Regional PlanningChinese Academy of Agricultural SciencesBeijing 100081China

Plasma membrane-localized receptor-like kinases(RLKs)perceive conserved pathogen-associated molecular pattems(PAMPs)in plants,leading to PAMP-triggered immunity(PTI).TheArabidopsis thaliana lectin RLK LecRK-Ⅸ.2 has been shown to regulate the bacterial flagellin-derived peptide flg22-induced ***,we discover that Pseudomonas syringae effector AvrPtoB targets LecRK-Ⅸ.2 for degradation,which subsequently suppresses LecRK-Ⅸ.2-mediated PTI and disease ***,LecRK-Ⅸ.2 can interact with and phosphorylate AvrPtoB at serine site 335(S335).AvrPtoB self-associates in vitro and in vivo,and the association appears to be essential for its E3 ligase activity in ubiquitinating substrate in *** of S335 disrupts the self-association and as a result,phosphomimetic AvrPtoBS335D cannot ubiquitinate LecRK-Ⅸ.2 efficiently,leading to the compromised virulence of AvrPtoB in suppressing PTI ***22 enhances AvrPtoB S335 phosphorylation by inducing the expression and activating of LecRK-Ⅸ.*** study demonstrates that host RLKs can modify pathogen effectors to dampen their virulence and undermine their ability in suppressing PTI.

关键词： Arabidopsis AvrPtoB LecRK-Ⅸ.2 Pseudomonas syringae ubiquitination

Inverse hydrogen bonds between SiH_4 and hydrides of Na,Mg and Be

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Science China Chemistry 2011年第1期54卷 186-193页

作者： YUAN Kun ZUO GuoFang liu yanzhi ZHU YuanCheng liu XinWen ZHANG JunYan Key Laboratory for New Molecule Design and Function of Gansu Education Department College of Life-Science and Chemistry Tianshui Normal University Tianshui 741001 China State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences Lanzhou 730000 China

The optimized geometries of the three complexes between MeH,~ （Me=Na, Mg, Be; n=1 or 2） and Sill4 have been calculated at the B3LYP/6-31 1＋＋g＊＊, MP2/6-31 1＋＋g（3df,3pd） and MP2/aug-cc-pvtz levels, respectively. The red-shift inverse hydrogen bonds （IHBs） based on Si-H, an electron donor, were reported. The calculated binding energies with basis set super-position error （BSSE） correction of the three complexes are -5.98, -8.65 and -3.96 kJ mol^-1 （MP2/6-311＋＋g（3df, 3pd））, respectively, which agree with the results obtained via MP2/aug-cc-pvtz （-6.18, -9.12 and -4.28 kJ mol^-1, respectively）. The relative stabilities of the three complexes are in the order of SiH4...MgH2 〉 SiH4...NaH 〉 SiH4...BeH2. Natural bond orbital theory （NBO） analysis and the chemical shift calculation of the related atoms revealed that the charges flow from Sill4 to MeHn and the chemical shifts of the interacting H shift to downfield. Here, the Sil-H3 of Sill4 acts as both a bond hydrogen donor and an electron donor. Therefore, compared with conventional hydrogen bonds, they formed IHB complexes. Atoms in molecules （AIM） theory have been used to investigate the topological properties of the critical points in the three IHB structures.

关键词： SiH4 metal hydride inverse hydrogen bond electron density topological property

Theoretical characterization of single-electron iodine-bond weak interactions in CH_3…I-Y(Y=BH_2,H,CH_3,C_2H_3,C_2H,CN,NC)systems

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Chinese Science Bulletin 2012年第4期57卷 328-335页

作者： YUAN Kun liu yanzhi ZHU YuanCheng ZUO GuoFang LUE LingLing LI ZhiFeng College of Life-science and Chemistry Tianshui Normal UniversityTianshui 741001China Key Laboratory for New Molecular Materials Design and Function of Gansu Education Department Tianshui 741001China

Iodine-involved single-electron halogen bonds (SEXBs) weak interactions in the systems of CH3···I-Y(Y = BH2, H, CH3, CH==CH2, C≡CH, CN, NC) were investigated for the first time using B3LYP/6-311++G(d,p) and MP2/aug-cc-pVTZ computational levels (the relativistic effective core potential basis set of Lanl2dz was used on iodine atom). The interaction energies between two moieties with basis set super-position error corrections for the seven complexes are -0.57, -1.36, -3.80, -2.17, -4.49,-6.33 and -8.64 kJ mol-1 (MP2/aug-cc-pVTZ ), respectively, which shows that SEXBs interactions are all weak. Natural bond orbital theory analysis revealed that charges flow from CH3 to the I-Y moiety. The total amount of natural bond orbital charge transfer (ΔNC) from the CH3 radical to I-Y increases in the order CH3…IBH2 < CH3…IH ≈ CH3…ICH3 ≈ CH3···IC2H3 < CH3…ICCH< CH3…ICN< CH3…INC. Atoms-in-molecules theory was used to investigate the topological properties of the bond critical points in the seven SEXB structures.

关键词： CH3自由基弱相互作用碘原子单电子债券 C2H3 点数系统