四氮唑衍生物构筑的金刚烷拓扑金属-有机骨架的合成、表征及荧光性质

5-氨基四氮唑(HATZ)与硝酸锌通过溶剂热反应得到了一个新的化合物,[Zn(ATZ)2]?DMA (1),并对其进行了X射线粉末衍射,红外和元素分析表征. 单晶X射线分析表明,该化合物展示了一个三维四连接金刚烷拓扑的微孔金属有机框架,沿[100]方向的孔道维度大约12.7 ? × 8.9 ?,PLATON计算表明孔体积为53.5%. 此外,荧光光谱测试表明化合物在室温下显示较强的蓝色荧光性质.     

Bioinspired Heterocyclic Compounds as Corrosion Inhibitors: A Comprehensive Review

Corrosion is a phenomenon that devastatingly affects innovative, industrial, and mechanical applications, especially in the oil and gas industries. The corrosion conceivably influences industrial equipment; it deteriorates the environment and lessens the equipment/infrastructure's lifetime. Considering the significant impact of corrosion in our daily lives, this review article aims to briefly discuss the significance of corrosion and different control methods with special attention on corrosion inhibitors. The classification of corrosion inhibitors based on types and their advantage/limitations, and heterocyclic compounds as potential corrosion inhibitors, mainly nitrogen-based compounds (pyridine (1N), pyrimidine (2N), and triazines (3N) fused ring benzimidazole, etc.), and their biological significance has been discussed in detail. The mechanism, challenges, and applications of heterocyclic compounds as corrosion inhibitors in various industrial relevant corrosive environments such as acid pickling, descaling operation in the desalination plant, oil gas industry, etc., have also been highlighted in the review.     

Synthesis of New Tetrazole Derivatives of Spiro‐ and Bis‐barbiturates

This work described the synthesis of the first and unprecedented examples of 5‐aryl‐1H‐tetrazoles including spiro‐ and bis‐(thio)barbiturates, generated from the reaction between 4‐(1H‐tetrazol‐5‐yl)benzaldehyde with (thio)barbituric acids and cyanogen bromide (BrCN) in the presence of triethylamine, providing good overall yields. Tetrazoles based on bis‐(thio) barbiturates were also obtained in the absence of BrCN under the same conditions. The structures were characterized by IR, ¹H NMR, ¹³C NMR, X‐ray crystallography and mass analysis techniques. The reaction mechanism was proposed. The hydrogen bond strength (E_HB) versus d (O1?????O7 (w)) distance (kcal.mol^?1) and corresponding pKa value for the proton of H_3A (in water molecule) in 4b.H₂O were estimated to be 13.8 kcal.mol^?1 and 8.2, respectively.     

Synthesis and properties of potassium 5,5'-azobis (1-nitraminotetrazolate): A green primary explosive with superior initiation power

Potassium 5,5'-azobis(1-nitraminotetrazolate), (K₂ABNAT), a new green primary explosive, was synthesized via a safe and convenient synthetic procedure based on methylcarbazate and cyanogen azide. The compound was characterized by single-crystal X-ray diffraction, IR spectroscopy, Raman spectroscopy, multinuclear NMR spectroscopy, elemental analysis, and differential scanning calorimetry (DSC). With the calculated (CBS-4M) heat of formation (617.0 kJ/mol) and the room temperature X-ray density (2.11 g/cm³), impressive values for the detonation parameters such as detonation velocity (8367 m/s) and pressure (31.5 GPa) were computed using the EXPLO5 program. The superior calculated energetic performance show it could serve as a green replacement for the widely used primary explosive, lead(II) azide, which contains toxic ingredient.     

Heterocycle-substituted tetrazole ligands for copper-catalysed aerobic oxidation of alcohols

An efficient copper-catalysed aerobic oxidation of alcohols has been established, which employed heterocycle-substituted tetrazoles as ligands. The commercially available (S)-5-(pyrrolidin-2-yl)-1H-tetrazole proved as the best ligand for this oxidation. Under optimized conditions, the substrate scope was broadened. A plausible mechanism was also proposed.     

Nitrogen‐Rich Compounds of the Lanthanoids: Highlights and Summary

In this third part of our research on the 5,5′‐azobis[1H‐tetrazol‐1‐ides] (ZT) of the lanthanoids, we present two compounds with La₂(ZT)₃ moieties with very different coordination modes between the cations and the anions. One La₂(ZT)₃‐containing compound is interesting, because it contains trimeric La₃(ZT)₃^III cations, which are arranged in a windmill‐like structure. Moreover, the first double salt of a ZT compound, namely the carbonate compound La₂(ZT)₂(CO₃)?12 H₂O, is presented and discussed. Another highlight of nitrogen chemistry is the first molecular structure of a 5‐azido‐2H‐tetrazole (CHN₇) molecule, in the form of the spectacular compound Dy₂(ZT)₃?4 CHN₇?24 H₂O. This is the first known complete molecular structure of an azidotetrazole molecule (the organic molecule with the highest nitrogen‐content: 88.3% N). All compounds have been characterized completely including elemental analyses, vibrational (IR and Raman) spectroscopy, and X‐ray crystal‐structure determination. We summarize our ‘nitrogen‐rich compounds of the lanthanoids’ project and extensively discuss selected literature on this topic and compare previously published results with ours.     

Azide based routes to tetrazolo and oxadiazolo derivatives of pyrrolobenzodiazepines and pyrrolobenzothiadiazepines

Tetrazolo- and 1,2,4-oxadiazolo-fused derivatives of the antitumour, antibiotic, DNA-interactive pyrrolo[2,1-c][1,4]benzodiazepines and their pyrrolobenzothiadiazepine derivatives have been produced as analogues of a 1,2,3-triazolo-fused pyrrolobenzothiadiazepine, which was shown to be a Glut-1 transporter inhibitor with potential as an antitumour agent. The tetrazolo-fused systems were produced by intramolecular 1,3-dipolar cycloaddition between an azide and a nitrile. The 1,2,4-oxadiazolo systems were produced by nitrile oxide cycloadditions to pyrrolobenzothiadiazepines, which were in turn produced from a 2-(azidobenzenesulfonyl)-1,2-thiazine 1-oxide. The latter species underwent a phosphite-mediated one-pot sulfur-extrusion, ring-contraction and azide to amine conversion to form 1-(aminobenzenesulfonyl)pyrroles. Bischler–Napieralski ring closure gave the pyrrolobenzothiadiazepines.     

Theoretical study on tetrazole and its derivatives (3) MP2 and thermodynamic calculations of amino derivatives of tetrazole

Fully optimized geometries and electronic structures of amino derivatives of tetrazole are obtained at MP2/6-31G* level. The tetrazole rings are planar and aromatic for all the amino derivatives of tetrazole. The amino group is not co-planar with the ring and its conformation is mainly determined by the lone pair electronic repulsion between the substituent and the ring. N(4) atom is more negatively charged and is the most probable coordination site. The energy gaps between LUMOs and HOMOs of 2H-aminotetrazoles and C-aminotetrazole neutrals are smaller than those of the corresponding 1H-isomers and N-aminotetrazole neutrals respectively. The IR frequencies, thermodynamic properties and temperature-dependent functions for heat capacities in the form (a bT cT2) in the 300-1000K range are reported.     

Synthesis and properties of azole-substituted ferrocenes

4-Ferrocenyltriazole, 4-(4-ferrocenylphenyl)triazole, 4-ferrocenyltetrazole, and 4-(4-ferrocenylphenyl)tetrazole have been prepared. Redox potentials and decomposition temperatures were evaluated and all the compounds were crystallographically characterized; in most cases, weak intermolecular CH?N hydrogen bonds (H?N dist. = 2.3-2.5 Å) were formed between the azole moieties. Two polymorphs were found for 4-ferrocenyltetrazole, formed with either CH?N or π-π interactions.