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1.
Dun‐Ru Zhu Yan Xu Yong Zhang Tian‐Wei Wang Xiao‐Zeng You 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):895-896
In the title compound, C18H13N5, the two pyridyl rings form dihedral angles of 32.7 (2) and 30.1 (2)° with the triazole ring. The most favoured orientation of the pyridyl rings is that with their N atoms on opposite sides of the triazole ring directed towards the phenyl ring. π–π‐Stacking interactions involving pyridyl rings are observed along the a axis at a perpendicular distance of 3.670 (3) Å. This arrangement is further stabilized by weak intermolecular C—H?N hydrogen bonds. 相似文献
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Peng Lian Wei‐Peng Lai Bo‐Zhou Wang Zhong‐Xue Ge Yong‐Qiang Xue 《International journal of quantum chemistry》2011,111(10):2332-2339
The reaction mechanism, thermodynamic and kinetic properties for diazotization and nitration of 3,5‐diamino‐1,2,4‐triazole were studied by a density functional theory. The geometries of the reactants, transition states, and intermediates were optimized at the B3LYP/6‐31G (d, p) level. Vibrational analysis was carried out to confirm the transition state structures, and the intrinsic reaction coordinate (IRC) method was used to explore the minimum energy path. The single‐point energies of all stagnation points were further calculated at the B3LYP (MP2)/6‐311+G (2d, p) level. The statistical thermodynamic method and Eyring transition state theory with Wigner correction were used to study the thermodynamic and kinetic characters of all reactions within 0–25°C. Two reaction channels are computed, including the diazotization and nitration of 3‐NH2 or 5‐NH2, and there are six steps in each channel. The reaction rate in each step is increased with temperature. The last step in each channel is the slowest step. The first, second, and fifth steps are exothermic reactions, and are favored at lower temperature in the thermodynamics. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
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Dun‐Ru Zhu Yan Xu Yong‐Jiang Liu You Song Yong Zhang Xiao‐Zeng You 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):242-243
In the title compound, 4‐(4H‐1,2,4‐triazol‐4‐yliminomethyl)phenol hemihydrate, C9H8N4O·0.5H2O or (I)·0.5H2O, molecules of (I) are arranged as layers running along the b axis through intermolecular O—H?N and C—H?O hydrogen bonds. These layers are stabilized by hydrogen‐bonded water molecules to form three‐dimensional networks. 相似文献
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Giuseppe Bruno Francesco Nicol Fausto Puntoriero Gaetano Giuffrida Vittorio Ricevuto Giuseppe Rosace 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o390-o391
The title compound, C21H19N7, is a polypyridine ligand that is suitable for assembling complex metal systems capable of photoinduced electron transfer. The solid‐state structure has been determined at room temperature by single‐crystal X‐ray diffraction. The molecule is not flat and both the bis(pyridyl)triazole and the benzylideneamine fragments show significant distortions from planarity. 相似文献
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Onur ahin Orhan Büyükgüngr Selami amaz Nurhan Gümrüküolu Cihan Kantar 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(11):o643-o646
The title compounds, C10H12N4, (I), and C9H10N4, (II), have been synthesized and characterized both spectroscopically and structurally. The dihedral angles between the triazole and benzene ring planes are 26.59 (9) and 42.34 (2)°, respectively. In (I), molecules are linked principally by N—H⋯N hydrogen bonds involving the amino NH2 group and a triazole N atom, forming R44(20) and R24(10) rings which link to give a three‐dimensional network of molecules. The hydrogen bonding is supported by two different C—H⋯π interactions from the tolyl ring to either a triazole ring or a tolyl ring in neighboring molecules. In (II), intermolecular hydrogen bonds and C—H⋯π interactions produce R34(15) and R44(21) rings. 相似文献
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John A. Joule Ryan M. Hellyer David S. Larsen Sally Brooker 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(6):o358-o360
The asymmetric unit of the title compound, C6H6N4, comprises one and a half molecules with a C2 axis through the second molecule. Each molecule consists of two planar five‐membered rings connected by a triazole–pyrrole N—N bond with the triazole ring close to being at right angles to the pyrrole ring. The molecules are linked by C—H...N hydrogen bonds and weaker offset face‐to‐face π–π interactions. 相似文献
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以醋酸为催化剂,用3-氨基-1H-1, 2, 4-三唑与取代苯甲醛反应合成了8个3-氨基-1H-1, 2, 4-三唑类席夫碱,化合物结构经1H NMR,IR和元素分析证实,并对其进行了生物活性测试,初步生物活性结果表明此类化合物具有良好的杀菌活性。 相似文献
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Onur ahin Orhan Büyükgüngr Selami amaz Nurhan Gümrüküolu Cihan Kantar 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(7):o431-o433
The title compound, C6H12N4, has four crystallographically independent molecules in the asymmetric unit. Intermolecular N—H...N hydrogen bonds involving amino groups and triazole N atoms form a three‐dimensional framework involving R44(10) and R44(20) rings. The hydrogen bonding is supported by weak C—H...π interactions. 相似文献
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The aza‐Wittig reaction of benzophenone‐ or acetophenone 1‐[(triphenylphosphoranylidene)amino]‐ethylidenehydrazone ( 4 ) with aromatic aldehydes provides a new route to 1,2,4‐triazoles 7 via the thermal reaction of the expected azinoimines 5. 相似文献
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Three new thiosemicarbazones have been synthesized by condensation reaction of 2‐bromo‐1‐arylethanones with thiosemicarbazide, which reacted with various 2‐bromo‐1‐arylethanones in ethanol under refluxing to give a series of substituted ethanone hydrazone derivatives. Their structures were confirmed by elemental analysis, IR, 1H NMR, and MS spectra. 相似文献
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Zouaoui Setifi Bachir Gaamoune Helen Stoeckli‐Evans Djamil‐Azzeddine Rouag Fatima Setifi 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(10):m286-m289
The new high‐spin iron(II) complex, [Fe(C12H10N6)2(H2O)2](C8H3N4S)2 or [Fe(abpt)2(H2O)2](tcnsme)2 [where abpt is 4‐amino‐3,5‐di‐2‐pyridyl‐4H‐1,2,4‐triazole and tcnsme is the 1,1,3,3‐tetracyano‐2‐methylthiopropenide anion], consists of discrete [Fe(abpt)2(H2O)2]2+ dications, where the FeII ion is coordinated by two N,N′‐bidentate chelating abpt ligands in the equatorial plane and two water molecules in trans positions, generating a distorted octahedral [FeN4O2] environment. The cationic unit is neutralized by two polynitrile tcnsme anions, in which the C—N, C—C and C—S bond lengths indicate extensive electronic delocalization. In the crystal structure, the dications and anions are linked through O—H...N and N—H...N hydrogen bonds involving the water H atoms and those of the NH2 groups and the N atoms of the CN groups, leading to the formation of a three‐dimensional network. 相似文献
14.
Quan‐Guo Zhai Shu‐Ni Li Man‐Cheng Hu Yu‐Cheng Jiang 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(3):m128-m130
In the title organic–inorganic hybrid complex, poly[[[μ‐3,5‐bis(3‐pyridyl)‐1,2,4‐triazole]tri‐μ3‐oxido‐tetra‐μ2‐oxido‐oxidodicobalt(II)dimolybdenum(VI)] monohydrate], {[Co2Mo2O8(C12H9N5)]·H2O}n, the asymmetric unit is composed of two CoII centers, two [MoVIO4] tetrahedral units, one neutral 3,5‐bis(3‐pyridyl)‐1,2,4‐triazole (BPT) ligand and one solvent water molecule. The cobalt centers both exhibit octahedral [CoO5N] coordination environments. Four CoII and four MoVI centers are linked by μ2‐oxide and/or μ3‐oxide bridges to give an unprecedented bimetallic octanuclear [Co4Mo4O22N4] cluster, which can be regarded as the first example of a metal‐substituted octamolybdate and exhibits a structure different from those of the eight octamolybdate isomers reported to date. The bimetallic oxide clusters are linked to each other through corner‐sharing to give two‐dimensional inorganic layers, which are further bridged by trans‐BPT ligands to generate a three‐dimensional organic–inorganic hybrid architecture with six‐connected distorted α‐Po topology. 相似文献
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Ghasem Rezanejadebardajee Farnaz Jafarpour Hooshang Pirelahi 《Journal of heterocyclic chemistry》2006,43(1):167-170
Photoisomerization of 4‐anisyl‐4‐methyl‐2,6‐diphenyl‐4H‐thiopyran‐1,1‐dioxide is described in the presence of a sensitizer and new mechanistic features are proposed. The relative molar ratios of the stereoselective photoproducts compared in the presence and the absence of sensitizer in different concentrations of the starting material using hplc. The results observed are discussed on the basis of a triplet excited state thiadi‐π‐methane rearrangement. 相似文献
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Some 2‐alkyl‐4‐methyl‐2,6‐diphenyl‐2H‐thiopyrans were synthesized, and the crystal structure of 2‐tert‐butyl‐4‐methyl‐2,6‐diphenyl‐2H‐thiopyran 1 was determined by single‐crystal X‐ray diffraction. X‐ray crystallographic analysis and ab initio HF/6‐31G(d) and B3LYP/6‐31G(d) calculations revealed a favorable nonplanar half‐chair conformation for these compounds in which two ethylene units were rotated relative to each other around the single bond. The most conspicuous feature was the orientation of alkyl and phenyl groups with respect to the S atom. © 2006 Wiley Periodicals, Inc. Heteroatom Chem 17:142–147, 2006; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20192 相似文献
18.
Mononuclear coordination compounds of the type [Pd(NH2trz)4]2+ with the counterions chloride, nitrate, trifluoromethanesulfonate, and methanesulfonate were synthesized and their structures identified with single‐crystal X‐ray diffraction. In case of the synthesis with methanesulfonate as the counterion the dominant product was of the generic formula [Pd2(NH2trz)3](CH3SO3)4, and the complex [Pd(NH2trz)4](CH3SO3)2 only emerged as a byproduct. While the structure of the byproduct could be analyzed by single‐crystal X‐ray diffraction, suitable crystals of the main product [Pd2(NH2trz)3](CH3SO3)4 could not be obtained. However, stoichiometry implies a polynuclear nature with NH2trz present in the rare μ3‐η1:η1:η1 coordination type, i.e. with NH2trz molecules coordinating to three palladium atoms. Accordingly, identification of solids by single‐crystal analysis alone can be misleading in particular with NH2trz as a ligand due to its versatile coordination behavior. Finally, analysis by differential scanning calorimetry (DSC) revealed that the complexes were thermally stable (the onset of decomposition well above 100 °C), with [Pd2(NH2trz)3](CH3SO3)4 being the most stable compound (onset of decomposition at 204 °C). 相似文献
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Dipak K. Hazra Rajarshi Chatterjee Mahammad Ali Monika Mukherjee 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(4):o190-o193
The molecular structure of the title salt, C11H17N4+·H2PO4−, has been determined from single‐crystal X‐ray analysis and compared with the structure calculated by density functional theory (DFT) at the BLYP level. The crystal packing in the title compound is stabilized primarily by intermolecular N—H...O, O—H...N and O—H...O hydrogen bonds and π–π stacking interactions, and thus a three‐dimensional supramolecular honeycomb network consisting of R42(10), R44(14) and R44(24) ring motifs is established. The HOMO–LUMO energy gap (1.338 eV; HOMO is the highest occupied molecular orbital and LUMO is the lowest unoccupied molecular orbital) indicates a high chemical reactivity for the title compound. 相似文献
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San‐nu Zhou Li‐xue Zhang An‐jiang Zhang Ji‐shun Sheng Hai‐le Zhang 《Journal of heterocyclic chemistry》2007,44(5):1019-1022
A series of novel 4‐(arylmethylidene)amino‐5‐(2‐ethoxyphenyl)‐3‐mercapto‐4H‐1,2,4‐triazoles ( 2a‐f ) were easily synthesized in high yields by means of the reactions of 3‐(2‐ethoxyphenyl)‐4‐amino‐5‐mercapto‐4H‐1,2,4‐triazole ( 1 ) with various aromatic aldehydes. The compound, 4‐(4‐methylbenzylidene)‐amino‐5‐(2‐ethoxyphenyl)‐3‐mercapto‐4H‐1,2,4‐triazole was investigated with X‐ray crystallography. 相似文献