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Chinese Journal of Structural Chemistry 2008年第4期27卷 467-470页

作者：岳呈阳江飞龙袁大强陈莲吴明燕洪茂椿 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences

The title compound, [Pd（2,2′-bipy）2]（Haadip）2·4H2O, was synthesized via the hydrothermal reaction of PdCl2 with 5-aminodiacetic isophthalic acid （H4adip） in an acetic acid water solution. It was characterized by elemental analysis and infrared spectrum. Crystal data for C44H44N6O20Pd： monoclinic, space group P21/n, a = 11.0674（2）, b = 9.9716（2）, c= 20.5770（3）A, β = 92.7300（3）°, V = 2268.29（7）A^3, Z = 2, Mr = 1083.25, Dc = 1.586 g/cm^3, F（000） = 1112,μ = 0.499 mm^-1, 2（MoKa） = 0.71073 A, T = 293（2） K, 2θmax = 51.38°, GOOF = 1.067, R = 0.0268 and wR = 0.0710 for 3770 reflections with 1 〉 2σ（I）. X-ray diffraction studies reveal that the title compound has an interesting 3D microporous architecture via hydrogen bonds with the cations located inside the channel.

关键词： 5-aminodiacetic isophthalic acid channel hydrogen bonds palladium

Crystal Structure of Ethanolamine 5-Nitrosalicylic Acid Organic Adduct

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Chinese Journal of Structural Chemistry 2004年第12期23卷 1338-1341页

作者：金轶车云霞魏荣敏郑吉民 Department of Chemistry Nankai University Tianjin 300071 China

The title adduct (C18H24N4O12, Mr = 488.41) crystallizes in monoclinic, space group P21/c with a = 4.0514(19), b = 25.193(11), c = 10.751(5) ?, β = 95.070(8)o, V = 1093.0(9) ?3, Z = 4, Dc = 1.484 g/cm3, F(000) = 512, μ(MoKα) = 1.26 cm-1, T = 293 K, the final R = 0.0593 and wR = 0.0862 for 956 observed reflections with I > 2σ(I). The compound is a 1:1 adduct of ethanolamine and 5-nitrosalicylic acid. The nitrogen atom of ethanolamine is protonated. In this crystal there exist a number of hydrogen bonds which link the ethanolamine and 5-nitrosalicylic acid molecules to form a three-dimensional infinite network structure.

关键词： ethanolamine 5-nitrosalicylic acid hydrogen bonds crystal structure non-linear optical

Synthesis and Crystal Structure of Bis{2-bromo-4-chloro-6-[(2-isopropylammonioethylimino)-methyl]phenolato}bisthiocyanatozinc(Ⅱ)

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Chinese Journal of Structural Chemistry 2007年第11期26卷 1327-1331页

作者：王凤武魏亦军朱其永 Department of Chemistry Huainan Normal College

A Schiff base zinc（Ⅱ） complex [Zn（C12H16BrCIN2O）2（NCS）2] was prepared and characterized by elemental analysis, IR and single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 8.414（1）, b = 9.124（1）, c = 22.212（3） A, α= 79.177（2）, β = 86.296（2）, γ = 89.899（2）°, V= 1671.3（4） A3, Z = 2, Dc = 1.631 g/cm^3, Mr = 820.79, λ（MoKα） = 0.71073 A,μ= 3.444 mm^-1, F（000） = 824, R = 0.0646 and wR = 0.1179. A total of 7371 unique reflections were collected, of which 3904 with I 〉 2σ（Ⅰ） were observed. The complex crystallizes with two half-molecules per asymmetric unit and each mononuclear molecule is centrosymmetric. The Zn atom lying at the inversion centre is six-coordinated in a slightly distorted octahedral geometry by two phenolate O atoms and two inaine N atoms from two Schiffbase ligands, as well as two N atoms from two thiocyanate anions. In flae crystal structure, the combination of re-re stacking interactions and intermolecular hydrogen bonds （N-H…Br, N-H…O, N-H…N, C-H…O, C-H…S and C-H…CI） leads to a three-dimensional network.

关键词： Schiff base zinc complex crystal structure hydrogen bonds

Synthesis and Crystal Structure of a New Three-dimensional Supramolecule of Copper(Ⅱ) Schiff Base Complex

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Chinese Journal of Structural Chemistry 2008年第2期27卷 187-190页

作者： LI Chun-Hong WANG Qiang XU Yan-Qing HU Chang-Wen Institute for Chemical Physics and Department of Chemistry Beijing Institute of Technology Beijing 100081 China State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology BeOing 100081 China

A new three-dimensional supramolecule composed of copper-Schiff base complex, [Cu（naphdien）]Cl·H2O, where naphdien is Schiff base of 2-hydroxy-1-naphthaldehyde and diethylenetriamine, has been synthesized and determined by single-crystal X-ray diffraction. It belongs to the monoclinic system, space group P21/c, with a = 7.3490（15）, b = 7.0847（16）, c = 30.845（3）A, β= 95.33（3）°, V = 1599.0（5）A3, Z = 4, C15 H20ClCuN3O2, Mr = 373.33, De = 1.551 g/cm3, μ = 1.543 mm^-1, F（000） = 772, R = 0.0536 and wR = 0.0927 for 2788 unique reflections with 1659 observed ones （I 〉2σ（I））. In the crystal structure, mononuclear units [Cu（naphdien）]Cl·H2O are linked into a two-dimensional framework via strong hydrogen bonds, and extended into a three-dimensional supramolecular structure through π-π stacking interactions.

关键词： copper crystal structure Schiff base hydrogen bonds

An On-line Monitoring System for hydrogen Distribution in the Metallic Wall Caused by hydrogen Permeation

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Journal of Materials Science & Technology 2001年第3期17卷 346-350页

作者： Gang YU Shenyang University of Technology, 110023, China Xueyuan ZHANG and Yuanlong DU State Key Laboratory for Corrosion and Protection, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China E-mail: yugang@*** Shenyang Univ. of Technol. Shenyang 110023 China

Based on the electrochemical permeation technique and the patent by Du, an intelligent elec-trochemical measurement system for determination of the hydrogen distribution in the wall of hydrogenation reactor has been developed and tested. It consists of a PC computer, a single chip unit, an I/V converter and an electrochemical hydrogen probe. The construction of the electrochemical hydrogen probe is described and the features of the measured system are given. The diffusion coefficient of 2.25CrlMo steel determined with present system was in good agree-ment with the value in the literature. Experimental results of hydrogen concentration in a wall of hydrogen charged testing autoclave made of AISI 321 stainless steel are presented. The present system can intelligently display hydrogen amount-of-substance concentration and mass fraction concentration, hydrogen concentration distribution curves in steels, permeation current density curve. An intelligent detection technique can be provided for predicting the susceptibility to hydrogen-induced cracks owing to hydrogen permeation in the wall of hydrogenation reactor in the field.

关键词： hydrogen bonds

Synthesis and Structural Characterization of a New Cadmium(II) Complex with a Double Betaine

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Chinese Journal of Structural Chemistry 2005年第8期24卷 940-944页

作者： ZHENG Fa-Kun WU A-Qing LI Yan GUO Guo-Cong HUANG Jin-Shun State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences Fuzhou Fujian 350002 China Graduate School The Chinese Academy of Sciences Beijing 100039 China

A new flexible double betaine L （L = 1,4-bis（pyridinio-4-carboxylato-N-methyl）benzene, C20H16N2O4） and its cadmium（Ⅱ） complex [Cd（H2O）aL（NO3）]NO3.H2O 1 were synthesized. Complex 1 was obtained by self-assembly reaction of [Cd（NO3）2]-4H2O and L in hot water,and its crystal structure was determined by single-crystal X-ray diffraction analysis. Crystallographic data for complex 1： C20H24CdN4O14.H2O, Mr = 674.85, monoclinic, space group P21/c, a =13.7854（3）, b = 14.2820（3）, c = 14.9188（4） ,A°, β = 116.418（1）°, V = 2630.5（1）A°^3, Z = 4, Dc= 1.704g/cm^3,/J（MoKα） = 0.911 mm^-1, F（000） = 1368, the final R = 0.0315 and wR = 0.0768 for 3637 observed reflections with I 〉 2σ（I）. In complex 1, L acts as a monodentate ligand to link a Cd（Ⅱ） ion in a novel coordination mode of double betaines. The mononuclear [Cd（H2O）aL（NO3）] units are connected through intermolecular hydrogen bonds and π-π stacking reactions to generate a 3D network.

关键词： cadmium(Ⅱ) complex crystal structure double betaine hydrogen bonds

Synthesis and Crystal Structure of 4-Nitro-2-[(2-diethylaminoethylimino)methyl]phenol

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Chinese Journal of Structural Chemistry 2006年第10期25卷 1179-1182页

作者： WANG Feng-Wu WEI Yi-Jun ZHU Qi-Yong Department of Chemistry Huainan Normal College Huainan 232001 China

The title Schiff base compound C13H19N3O3 synthesized by the condensation of equimolar 5-nitrosalicylaldehyde and N,N-diethylethane-1,2-diamine consists of two independent molecules. The compound was characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group Pbca with a = 13.151 （3）, b = 20.609（4）, c = 20.991 （4） °A, Z = 16, V = 5689（2） °A^3, Dc = 1.239 g/cm^3, Mr = 265.31, λ（MoKa） = 0.71073 °A, μ= 0.089 mm^-1, F（000） = 2272, R = 0.0732 and wR = 0.1454. A total of 5264 unique reflections were collected, of which 2023 with I 〉 2σ（I） were observed. As expected, the molecule adopts trans configuration about the C=N double bond. The molecules in the crystal are linked through intermolecular hydrogen bonds and π-π interactions, forming a 3-D network.

关键词： Schiff base crystal structure hydrogen bonds π-π interactions

Study on fluorescence spectra of molecular association of acetic acid-water

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Chinese Optics Letters 2009年第4期7卷 357-360页

作者：韩彩芹刘莹杨洋倪晓武陆建骆晓森 College of Physics and Electronic Engineering Xuzhou Normal University College of Science Nanjing University of Science and Technology

Fluorescence spectra of acetic acid-water solution excited by ultraviolet （UV） light are studied, and the relationship between fluorescence spectra and molecular association of acetic acid is discussed. The results indicate that when the exciting light wavelength is longer than 246 nm, there are two fluorescence peaks located at 305 and 334 nm, respectively. By measuring the excitation spectra, the optimal wavelengths of the two fluorescence peaks are obtained, which are 258 and 284 nm, respectively. Fluorescence spectra of acetic acid-water solution change with concentrations, which is primarily attributed to changes of molecular association of acetic acid in aqueous solution. Through theoretical analysis, three variations of molecular association have been obtained in acetic acid-water solution, which are the hydrated monomers, the linear dimers, and the water separated dimers. This research can provide references to studies of molecular association of acetic acid-water, especiMly studies of hydrogen bonds.

关键词： Acetic acid Acids Dimers Fluorescence Hydrates hydrogen hydrogen bonds Metal analysis Water analysis

Synthesis and Characterization of a Novel hydrogen-Bonded Three-dimensional Porous Co(II) Compound

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Chinese Journal of Structural Chemistry 2004年第9期23卷 1017-1021页

作者：李小菊曹荣孙道锋孙燕琼毕文华王艳芹洪茂椿 StateKeyLaboratoryofStructuralChemistry FujianInstituteofResearchontheStructureofMatterTheChineseAcademyofSciencesFuzhouFujian350002China

A hydrogen-bonded three-dimensional cobalt(II) compound, {[Co(2,2?-bipy)- (Hbtc)(H2O)3]3H2O}n 1 (H3btc = 1,3,5-benzenetricarboxylic acid, 2,2?-bipy = 2,2?-bipyridine), has been synthesized and characterized by single-crystal X-ray diffraction analysis, IR and TGA. Compound 1 crystallizes in monoclinic, space groups P21/n, C19H36CoN2O12, Mr = 543.43, a = 7.6930(2), b = 19.3715(6), c = 15.9408(5) , = 95.8750(10)o, V = 2363.10(12) 3, Z = 4, Dc = 1.527 g/cm3, = 0.792 mm1, F(000) = 1148, R = 0.0489 and wR = 0.1437 for 4085 reflections. The Co(II) atom is coordinated by an oxygen atom of monodentate Hbtc2, two nitrogen atoms of 2,2?-bipy and three water molecules into a slightly distorted octahedral geometry. The inter- molecular hydrogen bonding interactions among the adjacent [Co(2,2?-bipy)(Hbtc)(H2O)3] extend the compound into a three-dimensional porous supramolecular framework. The uncoordinated water molecules act as space-fillers and consolidate the whole architecture through the hydrogen bonding interactions.

关键词： cobalt 1,3,5-benzenetricarboxylic acid hydrogen bonds crystal structure

Intermolecular hydrogen-bonding as a robust tool toward significantly improving the photothermal conversion efficiency of a NIR-II squaraine dye

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Chinese Chemical Letters 2024年第4期35卷 310-315页

作者： Songtao Cai Liuying Wu Yuan Li Soham Samanta Jinying Wang Bing Liu Feihu Wu Kaitao Lai Yingchao Liu Junle Qu Zhigang Yang Center for Biomedical Photonics&Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province College of Physics and Optoelectronic EngineeringShenzhen UniversityShenzhen 518060China

The photothermal therapy(PTT) has come across as a promising noninvasive therapeutic strategy for tumor treatment. However, low photothermal conversion efficiency(PCE) and hydrophobicity may impede the therapeutic efficacy of organic photothermal agents and an efficient PTT-agent must overcome these two major challenges. In this work, we developed a new strategy to promote higher PCE wherein the intermolecular hydrogen-bonding interaction between the single dye molecule and water facilitated the transformation of the absorbed energy into the heat. A hydrophilic squaraine dye(SCy1) with the second near-infrared region(NIR-II) absorption and extremely low emission were designed to exhibit much higher PCE than that of the analogues of pentamethine-dyes(PCy1, PCy2). The presence of the ‘–O-' at middle of squaric cycle enabled the intermolecular H-bonding formation between the SCy1 and water to promote the energy dissipation channel. Moreover, the introduction of long-chain phenylsulfonate groups helped in to improve the water solubility apart from serving as an additional means of further enhancing PCE through fluorescence quenching. Therefore, SCy1 with a squaraine backbone and long-chain sulfonate moieties revealed outstanding photothermal stability and anti-aggregation activity apart from showing exceptionally high PCE(74%) in water. SCy1 demonstrated excellent therapeutic efficacy when applied in the PTT treatment of tumor-bearing mice under a laser irradiation of 915 nm.

关键词： Squaraine-based cyanine hydrogen bonds High PCE Anti-aggregation Photothermal therapy