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Synthesis and Crystal Structure of [NdCl_5(THF)]^(2-) [HO-4,6-di-~tBu-C_6H_2-2-CH_2{CH(~i PrNCHCHN)}]_2^+·THF

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Chinese Journal of Structural Chemistry 2007年第12期26卷 1391-1394页

作者：姚海生张金国徐凡沈琪张勇 College of Chemistry and Chemical Engineering Suzhou University

The title complex *** has been synthesized by the reaction of [HO-4,6-di-^tBu- C6H2-2-CH2{CH（IPrNCHCHN）}]C1 with NdCl3 in a 2：1 molar ratio in THF, and characterized by single-crystal X-ray diffraction. It crystallizes in monoclinic, space group P2dc with a = 9.6501 （14）, b = 16.393（2）, c = 36.745（6） ]A, β = 97.444（4）^o, V= 5763.7（15） ]A^3, Mr= 1124.69, Z = 4, Dc= 1.296 g/cm^3, μ（MoKa） = 1.175 mm-1, F（000） = 2348, the final R = 0.0729 and wR = 0.1762 for 8735 observed reflections with 1 〉 2σ（I）. Complex 1 consists of an anion [NdC15（THF）]^2- and two cations [HO-4,6-di-tBu-C6H2-2-CH2{CH（iprNCHCHN）}]2^＋ to form a layer structure by the interconnection of anions and cations via hydrogen bonding. The central metal Nd in the anionic unit is coordinated by five C1 atoms and one oxygen atom from solvated THF molecule assuming a distorted octahedral geometry.

关键词： organolanthanide N-aryloxo imidazolium crystal structure hydrogen bonding

Synthesis and Structure of a Novel Macrocyclic Complex [Cd_2(phen)_4(phth)_2]·4H_2O

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Chinese Journal of Structural Chemistry 2005年第11期24卷 1298-1301页

作者： SUN Ya-Guang GAO En-Jun WEI De-Zhou LIU Yi-Nan Laboratory of Coordination Chemistry Shenyang Instituteof Chemical Technology Shenyang Liaoning 110142 China School of Resource ＆ Civil Engineering Northeastern University Shenyang Liaoning 110004 China

A novel complex [Cd2（phen）4（phth）2]·4H2O has been synthesized by the reaction of Hzphth（phthalic acid） and phen（1,10-phenanthroline） with Cd（Ⅱ） in ethanol-water solution. X-ray crystal structure analysis shows it crystallizes in triclinic, space group PI- with a = 10.619（3）, b = 12.560（4）, c = 12.651（4） A, a = 98.775（5）, β = 109.035（5）,γ = 113-576（5）°, C32H24CdN4O6, Mr= 672.95, V = 1381.7（7）A^3, Rint = 0.0358, Z = 2, Dc= 1.618 g/cm^3,μ = 0.845 mm^-1, -6 ≤h≤13, -15 ≤k ≤13, -15 ≤l≤14, F（000） = 680, S = 1.038, R = 0.0480 and wR = 0.0849 for 3992 observed reflections （1 〉 2σ（Ⅰ））. Phth bridges Cd（Ⅱ） to form a macrocyclic compound, and a 2D supramolecular motif is formed through hydrogen bonds and π-π interaction.

关键词： cadmium complex crystal structure hydrogen bonding π-π interaction

Synthesis and Crystal Structure of Isonicotinic Acid [1-(3,5-Dibromo-2- hydroxyphenyl)methylidene]hydrazide Methanol

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Chinese Journal of Structural Chemistry 2007年第7期26卷 773-776页

作者：林红卫 Department of Chemistry Huaihua University

A new Schiff base compound, C13H9Br2N3O2CH3OH, isonicotinic acid [1-（3,5- dibromo-2-hydroxyphenyl）methylidene]hydrazide methanol, has been synthesized and characterized by elemental analysis, IR spectra, and single-crystal X-ray diffraction. The compound comprises a Schiff base moiety isonicotinic acid [1-（3,5-dibromo-2-hydroxyphenyl） methylidene]hydrazide and a methanol molecule. The crystal belongs to the triclinic system, space group P1 with a = 8.464（1）, b = 9.511（2）, c = 10.901（2）A, a = 92.940（2）, β = 110.456（2）, y = 96.040（2）°, Z= 2, V= 814.0（2）A^3, Dc = 1.759 g/cm^3, Mr = 431.09, λ（MoKa） = 0.71073A, μ = 4.994 mm^-1, F（000） = 424, R = 0.0440 and wR = 0.1061. A total of 3284 unique reflections were collected, of which 2197 with I 〉 20（I） were observed. The molecule adopts a trans configuration about the C=N double bond. The dihedral angle between the benzene and pyridine rings is 22.0（4）°. The crystal structure is stabilized by intermolecular O-H…N and C-H…O hydrogen bonds, forming layers parallel to the ac plane. The preliminary biological tests show that the compound has potential antibacterial activities.

关键词： Schiff base acylhydrazone crystal structure hydrogen bonding antibacterial activity

Synthesis and Crystal Structure of [Ni(C_5H_2N_2O_4)(2,2'bipy)(H_2O)_2]·H_2O

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Chinese Journal of Structural Chemistry 2002年第4期21卷 374-377页

作者：李星曹荣等 StateKeyLaboratoryofStructuralChemistry FujianInstituteofResearchontheStructureofMatterChineseAcademyofSciencesFuzhou350002China StateKeyLaboratoryofStructuralChemistry FujianInstituteofResearchont

The crystal structure of [Ni(C5H2N2O4)(2, 2?bipy)(H2O)2]?H2O 1 has been determined by X-ray diffraction. Crystal data: triclinic system, space group P with a = 7.9424(3), b = 9.9417(3), c = 12.1867(3) ? a = 84.771(1), b = 77.375(2), g = 68.993(2)? C15H18N4O8Ni, Mr = 440.7, V = 876.16(5) 3, Z = 2, Dc = 1.672 g/cm3, F(000) = 456, m(MoKa) = 1.162 mm-1, the final R = 0.0464 and wR = 0.1055 for 3026 observed reflections with I > 2s(I). In the title compound, the nickel ion is coordinated by a nitrogen atom and an oxygen atom from the orotate ligand, two nitrogen atoms from 2, 2?bipy and two oxygen atoms from the coordinated water molecules in a distorted octahedral geometry. The presence of intermolecular hydrogen bonding and p-p stacking interaction of aromatic rings from 2, 2?bipy results in a 3D structure.

关键词： orotic acid crystal structure hydrogen bonding -stacking

Synthesis and Structure of a Novel Supramolecular Compound [Co(2,2′-bipy)(H_2O)_4 ][trans-1,4-chdc] and Separation of Isomer of 1,4-Cyclohexanedicarboxylic Acid

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Chemical Research in Chinese Universities 2006年第4期22卷 415-418页

作者： YU Miao LIU Shu-xia ZHANG Chun-dan GAO Bo SUN Chun-yan XIE Lin-hua WANG Chun-ling CHENG Hai-yan Key Laboratory of Polyoxometalates Science of Ministry of Education College of Chemistry Northeast Normal University Changchun 130024 P. R. China

A supramolecular compound, [ Co（2,2＇-bipy）（ H2O）4 ] [ trans-1,4-chdc ] （ compound 1 ）（ 2,2＇-bipy = 2,2＇- bipyridine, 1,4-chdcH2 = 1,4-cyclohexanedicarboxylic acid）, was synthesized and characterized by single-crystal Xray diffraction analysis, IR spectrometry, TG analysis, and elemental analyses. Single-crystal X-ray diffraction analysis revealed that [ Co（ 2,2＇-bipy）（ H2O）4 ]^2＋ units and adjacent 1,4-chdc^2- formed a single layer by hydrogen bonding and electrostatic interactions along the ac-plane, and two symmetry-related single layers interacted with each other by hydrogen bonding, resulting in a double layer, which further formed a 3-D structure by π-π stacking. The most attractive structural feature of compound 1 is that 1,4-chdc2- possesses only tram-conformation although there are both c/s- and tram-conformations in the raw material.

关键词： Isomer separation 1,4-chdcH2 Supramolecular compound hydrogen bonding

Synthesis and Crystal Structure of a New Imidazole Coordinated Octamolybdate Compound

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Chinese Journal of Structural Chemistry 2003年第2期22卷 190-194页

作者：康杰张全争吴传德杨文斌詹晓平余雅琴卢灿忠 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter The Chinese Academy of Sciences Fuzhou Fujian 350002 China

The title compound (Himi)4[Mo8O26(imi)2]4H2O (imi = imidazole) 1 was synthe- sized by the reaction of H2MoO4 and imidazole in aqueous solution. Single-crystal X-ray analysis reveals that compound 1 is crystallized in the triclinic system, space group P with a = 10.6219(8), b = 10.7260(8), c = 11.3220(9) , a = 92.842(2), b =117.364(1), g = 101.655(1), C18H36Mo8N12- O30, Mr = 1668.11, V = 1106.8(2) 3, Z = 1, Dc = 2.503 g/cm3, F(000) = 804, m = 2.298 mm-1, the final R = 0.0714 and wR = 0.1651 for 3121 observed reflections with I > 2s(I). The X-ray crystal structure analysis suggests that compound 1 is built up by two imidazole ligands coordinated by the centrosymmetric octamolybdate anions, protonated imidazole cations and crystallization water molecules.

关键词： octamolybdate centrosymmetric imidazole hydrogen bonding

Synthesis and Characterization of a Two-dimensional Cadmium(II) Compound Involving Covalent and hydrogen Bonds

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Chinese Journal of Structural Chemistry 2004年第4期23卷 403-406页

作者： WANGRui-Hu HANLei LINZheng-Zhong LUOJun-Hua HONGMao-Chun StateKeyLaboratoryofStructuralChemistry FujianInstituteofResearchontheStructureofMatterTheChineseAcademyofSciencesFuzhouFujian350002China

A two-dimensional hydrogen-bonded cadmium(II) compound [Cd(dapm)2- (CH3COO)2(H2O)2] (dapm = diaminodiphenylmethane) has been synthesized and characterized by single-crystal X-ray diffraction analysis. It crystallizes in monoclinic, space group C2/c with a = 27.572(3), b = 5.5064(5), c = 23.310(2) , = 124.785(1)o, C15H19Cdo.5ON2O3, Mr =331.52, V = 2906.6(5) ?, Z = 4, Dc = 1.515 g/cm3, F(000) = 1368 and = 0.801 mm-1. The final R = 0.0403 and wR = 0.1014 for 1795 observed reflections with I≥4(I). The centrosymmetric Cd(II) is six- coordinated in a distorted octahedral geometry, and the dapm in a trans mode acts as a monoden- tate ligand. The intermolecular hydrogen bonds among coordinated aqua molecules with coordi- nated acetate oxygen atoms and uncoordinated dapm nitrogen atoms form a two-dimensional supramolecular framework.

关键词： crystal structure hydrogen bonding cadmium complex

Synthesis and Crystal Structure of 2,6,8,12-Tetraacetyl- 2,4,6,8,10,12-hexaazatetracyclo[5.5.0.0^(5,9).0^(3,11)]dodecane

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Chinese Journal of Structural Chemistry 2005年第2期24卷 204-208页

作者：孙成辉冯泽旺方涛赵信岐 School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China

The title compound, 2,6,8,12-tetraacetyl-2,4,6,8,10,12-hexaazatetracyclo[5.***.0.05,9.03,11] dodecane (TAIW, C14H20N6O4, Mr = 336.36), has been synthesized by hydrogenolysis debenzylation of tetraacetyldibenzylhexaazaisowurtzitane (TADB) and its crystal structure was determined to be monoclinic, space group C2/c with a = 28.193(6), b = 12.139(2), c = 17.678(4) ?, β = 97.44(3)o, V = 5999(2) ?3, Z = 16, Dc = 1.490 g/cm3, F(000) = 2848, μ(MoKα) = 0.112 mm-1, R = 0.0631 and wR = 0.1586. X-ray investigations indicate that the molecule has different isomers and there exist intermolecular C–H…O hydrogen bonds in the crystal structure. The results of elemental analysis, IR and NMR spectroscopy are included.

关键词： tetraacetyl-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.05,9.03,11]dodecane X-ray crystal structure synthesis hydrogen bonding

Selective conformer detection of short-lived base pair tautomers: A computational study of the unusual guanine-cytosine pairs using ultrafast resonance Raman spectroscopy

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Chinese Chemical Letters 2023年第10期34卷 252-258页

作者： Baoling Tian Yizhou Fang Shulai Lei Ke Xu Chaozheng He Shujuan Li Hao Ren College of Chemistry and Pharmaceutical Sciences Qingdao Agricultural UniversityQingdao 266109China Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053China Institute of Chemistry Free University of BerlinArnimallee 22Berlin D-14195Germany Hubei Longzhong Laboratory Xiangyang 441000China Institute of Environment and Energy Catalysis School of Materials Science and Chemical EngineeringXi’an Technological UniversityXi’an 710021China School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580China

Base pair mismatch has been regarded as the main source of DNA point mutations, where minor shortlived tautomers were usually involved. However, the detection and characterization of these unnatural species pose challenges to existing techniques. Here, by using systematic structural and ultrafast resonance Raman(RR) spectral analysis for the four possible conformers of guanine-cytosine base pairs, the prominent marker Raman bands were identified. We found that the hydrogen bonding vibrational region from 2300 cm^(-1) to 3700 cm^(-1) is ideal for the identification of these short live species. The marker bands provide direct evidence for the existence of the tautomer species, thus offering an effective strategy to detect the short-lived minor species. Ultrafast resonance Raman spectroscopy would be a powerful tool to provide direct evidence of critical dynamical details of complex systems involving protonation or tautomerization.

关键词： Guanine-cytosine pair hydrogen bonding Tautomer Resonance Raman Vibronic coupling